1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethanone;2-[1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethenoxy]ethanol;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C39H52BrCl3N6O9S6 — CID 160550528

IUPAC1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethanone;2-[1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethenoxy]ethanol;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC=C(OCCO)c1cc(Cl)c([C@]2(C)CS(=O)(=O)C(C)(C)C(N)=N2)s1.CC(=O)c1cc(Cl)c([C@]2(C)CS(=O)(=O)C(C)(C)C(N)=N2)s1.CC1(C)C(N)=N[C@](C)(c2sc(Br)cc2Cl)CS1(=O)=O
InChIInChI=1S/C15H21ClN2O4S2.C13H17ClN2O3S2.C11H14BrClN2O2S2/c1-9(22-6-5-19)11-7-10(16)12(23-11)15(4)8-24(20,21)14(2,3)13(17)18-15;1-7(17)9-5-8(14)10(20-9)13(4)6-21(18,19)12(2,3)11(15)16-13;1-10(2)9(14)15-11(3,5-19(10,16)17)8-6(13)4-7(12)18-8/h7,19H,1,5-6,8H2,2-4H3,(H2,17,18);5H,6H2,1-4H3,(H2,15,16);4H,5H2,1-3H3,(H2,14,15)/t15-;13-;11-/m000/s1
InChIKeyQXZUGCQIXPQBEM-TWGHDYASSA-N
MW1127.54 g/mol
LogP7.49
Rot. Bonds8

About 1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethanone;2-[1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethenoxy]ethanol;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethanone;2-[1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethenoxy]ethanol;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 160550528) has the molecular formula C39H52BrCl3N6O9S6 and a molecular weight of 1127.54 g/mol. Its IUPAC name is 1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethanone;2-[1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethenoxy]ethanol;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethanone;2-[1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethenoxy]ethanol;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID160550528
Molecular FormulaC39H52BrCl3N6O9S6
Molecular Weight1127.54 g/mol
Exact Mass1124.04
IUPAC Name1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethanone;2-[1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethenoxy]ethanol;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC=C(OCCO)c1cc(Cl)c([C@]2(C)CS(=O)(=O)C(C)(C)C(N)=N2)s1.CC(=O)c1cc(Cl)c([C@]2(C)CS(=O)(=O)C(C)(C)C(N)=N2)s1.CC1(C)C(N)=N[C@](C)(c2sc(Br)cc2Cl)CS1(=O)=O
InChIInChI=1S/C15H21ClN2O4S2.C13H17ClN2O3S2.C11H14BrClN2O2S2/c1-9(22-6-5-19)11-7-10(16)12(23-11)15(4)8-24(20,21)14(2,3)13(17)18-15;1-7(17)9-5-8(14)10(20-9)13(4)6-21(18,19)12(2,3)11(15)16-13;1-10(2)9(14)15-11(3,5-19(10,16)17)8-6(13)4-7(12)18-8/h7,19H,1,5-6,8H2,2-4H3,(H2,17,18);5H,6H2,1-4H3,(H2,15,16);4H,5H2,1-3H3,(H2,14,15)/t15-;13-;11-/m000/s1
InChIKeyQXZUGCQIXPQBEM-TWGHDYASSA-N
XLogP7.49
TPSA264.09 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.54
LogP ≤ 57.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethanone;2-[1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethenoxy]ethanol;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine with MolForge

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Related Compounds

(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
CID 89419849
8-(5-bromo-3-chlorothiophen-2-yl)-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 123705430
tert-butyl N-[(5S)-5-(5-acetyl-3-chlorothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 118406526
(3S)-3-[3-chloro-5-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 90138924
5-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-chloro-N-[[3-(1,2-oxazol-3-yl)phenyl]methyl]thiophene-2-carboxamide
CID 123357557
(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-ethyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 122705743
(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-5-amine
CID 144538966
5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 89419878
5-(5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 123472328
(3S)-3-[3-chloro-5-(4-fluoro-3-methylphenyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 90137860
(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 159077621
3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 123483622

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethanone;2-[1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethenoxy]ethanol;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of 1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethanone;2-[1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethenoxy]ethanol;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 160550528) is 1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethanone;2-[1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethenoxy]ethanol;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for 1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethanone;2-[1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethenoxy]ethanol;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for 1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethanone;2-[1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethenoxy]ethanol;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is C=C(OCCO)c1cc(Cl)c([C@]2(C)CS(=O)(=O)C(C)(C)C(N)=N2)s1.CC(=O)c1cc(Cl)c([C@]2(C)CS(=O)(=O)C(C)(C)C(N)=N2)s1.CC1(C)C(N)=N[C@](C)(c2sc(Br)cc2Cl)CS1(=O)=O.
What is the InChIKey of 1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethanone;2-[1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethenoxy]ethanol;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is QXZUGCQIXPQBEM-TWGHDYASSA-N. The full InChI is InChI=1S/C15H21ClN2O4S2.C13H17ClN2O3S2.C11H14BrClN2O2S2/c1-9(22-6-5-19)11-7-10(16)12(23-11)15(4)8-24(20,21)14(2,3)13(17)18-15;1-7(17)9-5-8(14)10(20-9)13(4)6-21(18,19)12(2,3)11(15)16-13;1-10(2)9(14)15-11(3,5-19(10,16)17)8-6(13)4-7(12)18-8/h7,19H,1,5-6,8H2,2-4H3,(H2,17,18);5H,6H2,1-4H3,(H2,15,16);4H,5H2,1-3H3,(H2,14,15)/t15-;13-;11-/m000/s1.
What are the key properties of 1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethanone;2-[1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethenoxy]ethanol;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethanone;2-[1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethenoxy]ethanol;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 1127.54 g/mol, XLogP of 7.49, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethanone;2-[1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethenoxy]ethanol;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 160550528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).