4-[5-[(3S)-5-amino-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile

C19H17ClF3N3OS2 — CID 126633639

IUPAC4-[5-[(3S)-5-amino-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(N)=N[C@](C)(c2sc(-c3ccc(C#N)c(C(F)(F)F)c3)cc2Cl)CS1=O
InChIInChI=1S/C19H17ClF3N3OS2/c1-17(2)16(25)26-18(3,9-29(17)27)15-13(20)7-14(28-15)10-4-5-11(8-24)12(6-10)19(21,22)23/h4-7H,9H2,1-3H3,(H2,25,26)/t18-,29?/m0/s1
InChIKeyXTXPVEFENUICNB-STFFIMJZSA-N
MW459.95 g/mol
LogP5.07
Rot. Bonds2

About 4-[5-[(3S)-5-amino-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile

4-[5-[(3S)-5-amino-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 126633639) has the molecular formula C19H17ClF3N3OS2 and a molecular weight of 459.95 g/mol. Its IUPAC name is 4-[5-[(3S)-5-amino-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-5-amino-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID126633639
Molecular FormulaC19H17ClF3N3OS2
Molecular Weight459.95 g/mol
Exact Mass459.05
IUPAC Name4-[5-[(3S)-5-amino-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(N)=N[C@](C)(c2sc(-c3ccc(C#N)c(C(F)(F)F)c3)cc2Cl)CS1=O
InChIInChI=1S/C19H17ClF3N3OS2/c1-17(2)16(25)26-18(3,9-29(17)27)15-13(20)7-14(28-15)10-4-5-11(8-24)12(6-10)19(21,22)23/h4-7H,9H2,1-3H3,(H2,25,26)/t18-,29?/m0/s1
InChIKeyXTXPVEFENUICNB-STFFIMJZSA-N
XLogP5.07
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.95
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
3-[5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile
CID 157437602
3-[5-[(7S)-5-amino-7-methyl-8H-pyrido[4,3-d]pyrimidin-7-yl]-4-chlorothiophen-2-yl]benzonitrile
CID 118974589
3-[3-chloro-5-(2-methoxy-4-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 123696947
(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
(5S)-5-[3-chloro-5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 134480688
(5S)-5-[5-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 134480114
(7S)-7-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 71532288
(3S)-3-[3-chloro-5-([1,2,4]triazolo[1,5-a]pyridin-7-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095167
(3S)-3-[3-chloro-5-(5-methyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 161473519
4-amino-5-chloro-2-(trifluoromethyl)benzonitrile
CID 16756856
(3S)-3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 161137235

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-5-amino-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5-[(3S)-5-amino-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile (CID 126633639) is 4-[5-[(3S)-5-amino-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5-[(3S)-5-amino-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5-[(3S)-5-amino-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(N)=N[C@](C)(c2sc(-c3ccc(C#N)c(C(F)(F)F)c3)cc2Cl)CS1=O.
What is the InChIKey of 4-[5-[(3S)-5-amino-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is XTXPVEFENUICNB-STFFIMJZSA-N. The full InChI is InChI=1S/C19H17ClF3N3OS2/c1-17(2)16(25)26-18(3,9-29(17)27)15-13(20)7-14(28-15)10-4-5-11(8-24)12(6-10)19(21,22)23/h4-7H,9H2,1-3H3,(H2,25,26)/t18-,29?/m0/s1.
What are the key properties of 4-[5-[(3S)-5-amino-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[5-[(3S)-5-amino-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 459.95 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-5-amino-3,6,6-trimethyl-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 126633639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).