6-methyl-2-[4-[[4-(phenylcarbamothioylamino)benzoyl]amino]phenyl]-1,3-benzothiazole-7-sulfonic acid

C28H22N4O4S3 — CID 53377555

IUPAC6-methyl-2-[4-[[4-(phenylcarbamothioylamino)benzoyl]amino]phenyl]-1,3-benzothiazole-7-sulfonic acid
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4ccc(NC(=S)Nc5ccccc5)cc4)cc3)sc2c1S(=O)(=O)O
InChIInChI=1S/C28H22N4O4S3/c1-17-7-16-23-24(25(17)39(34,35)36)38-27(32-23)19-10-14-21(15-11-19)29-26(33)18-8-12-22(13-9-18)31-28(37)30-20-5-3-2-4-6-20/h2-16H,1H3,(H,29,33)(H2,30,31,37)(H,34,35,36)
InChIKeyXMHRPZWWLZSXKV-UHFFFAOYSA-N
MW574.71 g/mol
LogP6.58
Rot. Bonds6

About 6-methyl-2-[4-[[4-(phenylcarbamothioylamino)benzoyl]amino]phenyl]-1,3-benzothiazole-7-sulfonic acid

6-methyl-2-[4-[[4-(phenylcarbamothioylamino)benzoyl]amino]phenyl]-1,3-benzothiazole-7-sulfonic acid (PubChem CID 53377555) has the molecular formula C28H22N4O4S3 and a molecular weight of 574.71 g/mol. Its IUPAC name is 6-methyl-2-[4-[[4-(phenylcarbamothioylamino)benzoyl]amino]phenyl]-1,3-benzothiazole-7-sulfonic acid.

Molecular Properties

Compound Name6-methyl-2-[4-[[4-(phenylcarbamothioylamino)benzoyl]amino]phenyl]-1,3-benzothiazole-7-sulfonic acid
PubChem CID53377555
Molecular FormulaC28H22N4O4S3
Molecular Weight574.71 g/mol
Exact Mass574.08
IUPAC Name6-methyl-2-[4-[[4-(phenylcarbamothioylamino)benzoyl]amino]phenyl]-1,3-benzothiazole-7-sulfonic acid
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4ccc(NC(=S)Nc5ccccc5)cc4)cc3)sc2c1S(=O)(=O)O
InChIInChI=1S/C28H22N4O4S3/c1-17-7-16-23-24(25(17)39(34,35)36)38-27(32-23)19-10-14-21(15-11-19)29-26(33)18-8-12-22(13-9-18)31-28(37)30-20-5-3-2-4-6-20/h2-16H,1H3,(H,29,33)(H2,30,31,37)(H,34,35,36)
InChIKeyXMHRPZWWLZSXKV-UHFFFAOYSA-N
XLogP6.58
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.71
LogP ≤ 56.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-methyl-2-[4-[[4-(phenylcarbamothioylamino)benzoyl]amino]phenyl]-1,3-benzothiazole-7-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

azanium 2-[4-[(4-benzamidobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
CID 53377551
6-methyl-2-[2-[4-(phenylcarbamoylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
CID 53356654
azanium 2-[4-[(4-aminobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
CID 53255452
2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate
CID 140650082
ethane;2-[2-[4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 144551802
potassium;2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid;azanide
CID 143103567
N-[4-(phenylcarbamothioylamino)phenyl]benzamide
CID 17235348
4-methyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108769922
sodium 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
CID 23679262
4-(tert-butylsulfonylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 20630338
2-[4-[2-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hydrazinyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 123187881
3,4-dimethyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108747881

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-[[4-(phenylcarbamothioylamino)benzoyl]amino]phenyl]-1,3-benzothiazole-7-sulfonic acid?
The IUPAC name of 6-methyl-2-[4-[[4-(phenylcarbamothioylamino)benzoyl]amino]phenyl]-1,3-benzothiazole-7-sulfonic acid (CID 53377555) is 6-methyl-2-[4-[[4-(phenylcarbamothioylamino)benzoyl]amino]phenyl]-1,3-benzothiazole-7-sulfonic acid.
What is the SMILES notation for 6-methyl-2-[4-[[4-(phenylcarbamothioylamino)benzoyl]amino]phenyl]-1,3-benzothiazole-7-sulfonic acid?
The canonical SMILES for 6-methyl-2-[4-[[4-(phenylcarbamothioylamino)benzoyl]amino]phenyl]-1,3-benzothiazole-7-sulfonic acid is Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(NC(=S)Nc5ccccc5)cc4)cc3)sc2c1S(=O)(=O)O.
What is the InChIKey of 6-methyl-2-[4-[[4-(phenylcarbamothioylamino)benzoyl]amino]phenyl]-1,3-benzothiazole-7-sulfonic acid?
The InChIKey is XMHRPZWWLZSXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O4S3/c1-17-7-16-23-24(25(17)39(34,35)36)38-27(32-23)19-10-14-21(15-11-19)29-26(33)18-8-12-22(13-9-18)31-28(37)30-20-5-3-2-4-6-20/h2-16H,1H3,(H,29,33)(H2,30,31,37)(H,34,35,36).
What are the key properties of 6-methyl-2-[4-[[4-(phenylcarbamothioylamino)benzoyl]amino]phenyl]-1,3-benzothiazole-7-sulfonic acid?
6-methyl-2-[4-[[4-(phenylcarbamothioylamino)benzoyl]amino]phenyl]-1,3-benzothiazole-7-sulfonic acid has a molecular weight of 574.71 g/mol, XLogP of 6.58, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-[[4-(phenylcarbamothioylamino)benzoyl]amino]phenyl]-1,3-benzothiazole-7-sulfonic acid is sourced from PubChem (CID 53377555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).