4-acetyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzenesulfonamide

C16H15N3O3S2 — CID 2369369

IUPAC4-acetyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NN=c2sc3ccccc3n2C)cc1
InChIInChI=1S/C16H15N3O3S2/c1-11(20)12-7-9-13(10-8-12)24(21,22)18-17-16-19(2)14-5-3-4-6-15(14)23-16/h3-10,18H,1-2H3
InChIKeyYNYGNQKJABQETH-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.24
Rot. Bonds4

About 4-acetyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzenesulfonamide

4-acetyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzenesulfonamide (PubChem CID 2369369) has the molecular formula C16H15N3O3S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-acetyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzenesulfonamide
PubChem CID2369369
Molecular FormulaC16H15N3O3S2
Molecular Weight361.45 g/mol
Exact Mass361.06
IUPAC Name4-acetyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NN=c2sc3ccccc3n2C)cc1
InChIInChI=1S/C16H15N3O3S2/c1-11(20)12-7-9-13(10-8-12)24(21,22)18-17-16-19(2)14-5-3-4-6-15(14)23-16/h3-10,18H,1-2H3
InChIKeyYNYGNQKJABQETH-UHFFFAOYSA-N
XLogP2.24
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 6002872
2-(benzenesulfonyl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 18573226
N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-propylsulfonylacetamide
CID 76869138
3-[(4-chlorophenyl)sulfonylamino]-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121042699
3,4-dimethyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-(methylsulfamoyl)benzamide
CID 46560240
cis-(1S,2R)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-nitrocyclopropane-1-carboxamide
CID 129431705
4-methyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2330376
ethyl N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamate
CID 6013283
[(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
CID 798473
3-methyl-N-(1-phenylethylideneamino)-1,3-benzothiazol-2-imine
CID 624557
[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
CID 5407964
3,4-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-sulfamoylbenzamide
CID 78828217

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzenesulfonamide?
The IUPAC name of 4-acetyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzenesulfonamide (CID 2369369) is 4-acetyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)NN=c2sc3ccccc3n2C)cc1.
What is the InChIKey of 4-acetyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzenesulfonamide?
The InChIKey is YNYGNQKJABQETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S2/c1-11(20)12-7-9-13(10-8-12)24(21,22)18-17-16-19(2)14-5-3-4-6-15(14)23-16/h3-10,18H,1-2H3.
What are the key properties of 4-acetyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzenesulfonamide?
4-acetyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzenesulfonamide has a molecular weight of 361.45 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzenesulfonamide is sourced from PubChem (CID 2369369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).