(3R,6S)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(3-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-5-amine

C19H20FN3O4S — CID 122705735

IUPAC(3R,6S)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(3-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCc1cccc([C@@]2(C)C(N)=N[C@](C)(c3cc([N+](=O)[O-])ccc3F)CS2(=O)=O)c1
InChIInChI=1S/C19H20FN3O4S/c1-12-5-4-6-13(9-12)19(3)17(21)22-18(2,11-28(19,26)27)15-10-14(23(24)25)7-8-16(15)20/h4-10H,11H2,1-3H3,(H2,21,22)/t18-,19-/m0/s1
InChIKeyLTABOTDLARYFAZ-OALUTQOASA-N
MW405.45 g/mol
LogP2.96
Rot. Bonds3

About (3R,6S)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(3-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R,6S)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(3-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 122705735) has the molecular formula C19H20FN3O4S and a molecular weight of 405.45 g/mol. Its IUPAC name is (3R,6S)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(3-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6S)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(3-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID122705735
Molecular FormulaC19H20FN3O4S
Molecular Weight405.45 g/mol
Exact Mass405.12
IUPAC Name(3R,6S)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(3-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCc1cccc([C@@]2(C)C(N)=N[C@](C)(c3cc([N+](=O)[O-])ccc3F)CS2(=O)=O)c1
InChIInChI=1S/C19H20FN3O4S/c1-12-5-4-6-13(9-12)19(3)17(21)22-18(2,11-28(19,26)27)15-10-14(23(24)25)7-8-16(15)20/h4-10H,11H2,1-3H3,(H2,21,22)/t18-,19-/m0/s1
InChIKeyLTABOTDLARYFAZ-OALUTQOASA-N
XLogP2.96
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(4-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 122705734
(3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine
CID 89095125
(3R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-prop-2-enyl-2H-1,4-thiazin-5-amine
CID 66562256
(5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
CID 118073003
(3R,6S)-6-(3-bromophenyl)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-phenyl-2H-1,4-thiazin-5-amine
CID 157197145
2-[3-[(3R,6S)-5-amino-6-(cyclopropylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(3R,6R)-5-amino-6-(cyclopropylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(3R,6S)-5-amino-6-(cyclopropylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(3-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(3-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone;2-[3-[(3R,6S)-5-amino-3,6-dimethyl-6-(3-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone
CID 162057847
6-[3-(cyclopropylmethoxy)phenyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 123753482
(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-phenyl-2H-1,4-thiazin-5-amine;(3R)-3-(2,5-difluorophenyl)-3,6-dimethyl-6-[(2-methyl-1,3-benzothiazol-5-yl)methyl]-1,1-dioxo-2H-1,4-thiazin-5-amine;(3R,6R)-3-(2,4-difluorophenyl)-3,6-dimethyl-6-[(3-methylphenyl)methyl]-1,1-dioxo-2H-1,4-thiazin-5-amine;(3R,6S)-3-(2,4-difluorophenyl)-6-(3-ethylphenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3R,6R)-3-(2,5-difluorophenyl)-6-(3-ethylphenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3R,6S)-3-(2,5-difluorophenyl)-6-(3-ethylphenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 159012711
2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(4-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158644177
(8R)-8-(2-fluoro-5-nitrophenyl)-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-6-amine
CID 118190065
3-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]benzonitrile
CID 71532117
(4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine
CID 58376988

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(3-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6S)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(3-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 122705735) is (3R,6S)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(3-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6S)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(3-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6S)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(3-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-5-amine is Cc1cccc([C@@]2(C)C(N)=N[C@](C)(c3cc([N+](=O)[O-])ccc3F)CS2(=O)=O)c1.
What is the InChIKey of (3R,6S)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(3-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is LTABOTDLARYFAZ-OALUTQOASA-N. The full InChI is InChI=1S/C19H20FN3O4S/c1-12-5-4-6-13(9-12)19(3)17(21)22-18(2,11-28(19,26)27)15-10-14(23(24)25)7-8-16(15)20/h4-10H,11H2,1-3H3,(H2,21,22)/t18-,19-/m0/s1.
What are the key properties of (3R,6S)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(3-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R,6S)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(3-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 405.45 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(3-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 122705735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).