(2Z,4R)-4-(3-bromophenyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine

C29H24BrNO4S3 — CID 101486671

IUPAC(2Z,4R)-4-(3-bromophenyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine
SMILESCc1ccc(S(=O)(=O)/C=C2\Sc3ccccc3[C@@H](c3cccc(Br)c3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H24BrNO4S3/c1-20-10-14-24(15-11-20)37(32,33)19-28-31(38(34,35)25-16-12-21(2)13-17-25)29(22-6-5-7-23(30)18-22)26-8-3-4-9-27(26)36-28/h3-19,29H,1-2H3/b28-19-/t29-/m1/s1
InChIKeyVXMIDMGQTNYOTI-SBISCGOVSA-N
MW626.62 g/mol
LogP7.22
Rot. Bonds5

About (2Z,4R)-4-(3-bromophenyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine

(2Z,4R)-4-(3-bromophenyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine (PubChem CID 101486671) has the molecular formula C29H24BrNO4S3 and a molecular weight of 626.62 g/mol. Its IUPAC name is (2Z,4R)-4-(3-bromophenyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine.

Molecular Properties

Compound Name(2Z,4R)-4-(3-bromophenyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine
PubChem CID101486671
Molecular FormulaC29H24BrNO4S3
Molecular Weight626.62 g/mol
Exact Mass625.01
IUPAC Name(2Z,4R)-4-(3-bromophenyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine
SMILESCc1ccc(S(=O)(=O)/C=C2\Sc3ccccc3[C@@H](c3cccc(Br)c3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H24BrNO4S3/c1-20-10-14-24(15-11-20)37(32,33)19-28-31(38(34,35)25-16-12-21(2)13-17-25)29(22-6-5-7-23(30)18-22)26-8-3-4-9-27(26)36-28/h3-19,29H,1-2H3/b28-19-/t29-/m1/s1
InChIKeyVXMIDMGQTNYOTI-SBISCGOVSA-N
XLogP7.22
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.62
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2Z,4R)-4-(3-bromophenyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,4R)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4-propan-2-yl-4H-1,3-benzothiazine
CID 139038325
(2Z,4R)-4-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine
CID 101486669
methyl (5R)-5-(3-bromophenyl)-4-(4-methylphenyl)sulfonyl-5H-1,4-benzothiazepine-2-carboxylate
CID 56935184
dimethyl (5R)-4-(4-methylphenyl)sulfonyl-5-phenyl-5H-1,4-benzothiazepine-2,3-dicarboxylate
CID 42644994
(3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 102078400
2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940992
5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940995
(1R)-2-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenyl-1H-isoquinoline
CID 134955188
2-benzylidene-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-thiazolidine
CID 137346304
5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 76517658
(6S)-6-(3-bromophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 58361066
(2S,3S,4S)-3,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-dihydro-2H-quinoline
CID 132969567

Frequently Asked Questions

What is the IUPAC name of (2Z,4R)-4-(3-bromophenyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine?
The IUPAC name of (2Z,4R)-4-(3-bromophenyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine (CID 101486671) is (2Z,4R)-4-(3-bromophenyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine.
What is the SMILES notation for (2Z,4R)-4-(3-bromophenyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine?
The canonical SMILES for (2Z,4R)-4-(3-bromophenyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine is Cc1ccc(S(=O)(=O)/C=C2\Sc3ccccc3[C@@H](c3cccc(Br)c3)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2Z,4R)-4-(3-bromophenyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine?
The InChIKey is VXMIDMGQTNYOTI-SBISCGOVSA-N. The full InChI is InChI=1S/C29H24BrNO4S3/c1-20-10-14-24(15-11-20)37(32,33)19-28-31(38(34,35)25-16-12-21(2)13-17-25)29(22-6-5-7-23(30)18-22)26-8-3-4-9-27(26)36-28/h3-19,29H,1-2H3/b28-19-/t29-/m1/s1.
What are the key properties of (2Z,4R)-4-(3-bromophenyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine?
(2Z,4R)-4-(3-bromophenyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine has a molecular weight of 626.62 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4R)-4-(3-bromophenyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine is sourced from PubChem (CID 101486671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).