6-chloro-1-methyl-2,2-dioxo-4-phenyl-N-(2-phenylsulfanylphenyl)-2λ6,1-benzothiazine-3-carboxamide

C28H21ClN2O3S2 — CID 43883014

IUPAC6-chloro-1-methyl-2,2-dioxo-4-phenyl-N-(2-phenylsulfanylphenyl)-2λ6,1-benzothiazine-3-carboxamide
SMILESCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)Nc2ccccc2Sc2ccccc2)S1(=O)=O
InChIInChI=1S/C28H21ClN2O3S2/c1-31-24-17-16-20(29)18-22(24)26(19-10-4-2-5-11-19)27(36(31,33)34)28(32)30-23-14-8-9-15-25(23)35-21-12-6-3-7-13-21/h2-18H,1H3,(H,30,32)
InChIKeySSSXNMQIUGUUDJ-UHFFFAOYSA-N
MW533.07 g/mol
LogP6.67
Rot. Bonds5

About 6-chloro-1-methyl-2,2-dioxo-4-phenyl-N-(2-phenylsulfanylphenyl)-2λ6,1-benzothiazine-3-carboxamide

6-chloro-1-methyl-2,2-dioxo-4-phenyl-N-(2-phenylsulfanylphenyl)-2λ6,1-benzothiazine-3-carboxamide (PubChem CID 43883014) has the molecular formula C28H21ClN2O3S2 and a molecular weight of 533.07 g/mol. Its IUPAC name is 6-chloro-1-methyl-2,2-dioxo-4-phenyl-N-(2-phenylsulfanylphenyl)-2λ6,1-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-1-methyl-2,2-dioxo-4-phenyl-N-(2-phenylsulfanylphenyl)-2λ6,1-benzothiazine-3-carboxamide
PubChem CID43883014
Molecular FormulaC28H21ClN2O3S2
Molecular Weight533.07 g/mol
Exact Mass532.07
IUPAC Name6-chloro-1-methyl-2,2-dioxo-4-phenyl-N-(2-phenylsulfanylphenyl)-2λ6,1-benzothiazine-3-carboxamide
SMILESCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)Nc2ccccc2Sc2ccccc2)S1(=O)=O
InChIInChI=1S/C28H21ClN2O3S2/c1-31-24-17-16-20(29)18-22(24)26(19-10-4-2-5-11-19)27(36(31,33)34)28(32)30-23-14-8-9-15-25(23)35-21-12-6-3-7-13-21/h2-18H,1H3,(H,30,32)
InChIKeySSSXNMQIUGUUDJ-UHFFFAOYSA-N
XLogP6.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.07
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-1-methyl-N-(2-methylsulfanylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592417
6-chloro-N-(2,3-dimethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592388
6-chloro-N-(4-ethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592389
6-chloro-1-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592416
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 28592043
1-methyl-2,2-dioxo-N,4-diphenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592084
6-chloro-N-(2-chlorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592546
(6-chloro-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 28592340
5-chloro-2-hydroxy-N-(2-phenylsulfanylphenyl)benzamide
CID 3059478
ethyl 2-[(1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
CID 28592107
6-chloro-N-(2,4-dimethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592539
6-chloro-1-ethyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592504

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methyl-2,2-dioxo-4-phenyl-N-(2-phenylsulfanylphenyl)-2λ6,1-benzothiazine-3-carboxamide?
The IUPAC name of 6-chloro-1-methyl-2,2-dioxo-4-phenyl-N-(2-phenylsulfanylphenyl)-2λ6,1-benzothiazine-3-carboxamide (CID 43883014) is 6-chloro-1-methyl-2,2-dioxo-4-phenyl-N-(2-phenylsulfanylphenyl)-2λ6,1-benzothiazine-3-carboxamide.
What is the SMILES notation for 6-chloro-1-methyl-2,2-dioxo-4-phenyl-N-(2-phenylsulfanylphenyl)-2λ6,1-benzothiazine-3-carboxamide?
The canonical SMILES for 6-chloro-1-methyl-2,2-dioxo-4-phenyl-N-(2-phenylsulfanylphenyl)-2λ6,1-benzothiazine-3-carboxamide is CN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)Nc2ccccc2Sc2ccccc2)S1(=O)=O.
What is the InChIKey of 6-chloro-1-methyl-2,2-dioxo-4-phenyl-N-(2-phenylsulfanylphenyl)-2λ6,1-benzothiazine-3-carboxamide?
The InChIKey is SSSXNMQIUGUUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O3S2/c1-31-24-17-16-20(29)18-22(24)26(19-10-4-2-5-11-19)27(36(31,33)34)28(32)30-23-14-8-9-15-25(23)35-21-12-6-3-7-13-21/h2-18H,1H3,(H,30,32).
What are the key properties of 6-chloro-1-methyl-2,2-dioxo-4-phenyl-N-(2-phenylsulfanylphenyl)-2λ6,1-benzothiazine-3-carboxamide?
6-chloro-1-methyl-2,2-dioxo-4-phenyl-N-(2-phenylsulfanylphenyl)-2λ6,1-benzothiazine-3-carboxamide has a molecular weight of 533.07 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methyl-2,2-dioxo-4-phenyl-N-(2-phenylsulfanylphenyl)-2λ6,1-benzothiazine-3-carboxamide is sourced from PubChem (CID 43883014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).