N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-nitrobenzenesulfonamide

C18H13N3O4S3 — CID 45267962

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-nitrobenzenesulfonamide
SMILESCc1csc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1-c1nc2ccccc2s1
InChIInChI=1S/C18H13N3O4S3/c1-11-10-26-18(16(11)17-19-14-4-2-3-5-15(14)27-17)20-28(24,25)13-8-6-12(7-9-13)21(22)23/h2-10,20H,1H3
InChIKeyQWWWQGYXXHPFLG-UHFFFAOYSA-N
MW431.52 g/mol
LogP5.04
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-nitrobenzenesulfonamide

N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-nitrobenzenesulfonamide (PubChem CID 45267962) has the molecular formula C18H13N3O4S3 and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-nitrobenzenesulfonamide
PubChem CID45267962
Molecular FormulaC18H13N3O4S3
Molecular Weight431.52 g/mol
Exact Mass431.01
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-nitrobenzenesulfonamide
SMILESCc1csc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1-c1nc2ccccc2s1
InChIInChI=1S/C18H13N3O4S3/c1-11-10-26-18(16(11)17-19-14-4-2-3-5-15(14)27-17)20-28(24,25)13-8-6-12(7-9-13)21(22)23/h2-10,20H,1H3
InChIKeyQWWWQGYXXHPFLG-UHFFFAOYSA-N
XLogP5.04
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonamide
CID 45273119
N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(4-chlorophenyl)benzenesulfonamide
CID 45269720
3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-amine
CID 2735376
5-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoate
CID 6975808
N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzenesulfonamide
CID 4060858
N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203758
4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide
CID 101434436
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-cyanobenzenesulfonamide
CID 46392586
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methylbenzenesulfonamide
CID 23613647
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzenesulfonamide
CID 45269690
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 45267187
4-nitro-N-(2,3,5,6-tetramethylphenyl)benzenesulfonamide
CID 101434435

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-nitrobenzenesulfonamide (CID 45267962) is N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-nitrobenzenesulfonamide is Cc1csc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1-c1nc2ccccc2s1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-nitrobenzenesulfonamide?
The InChIKey is QWWWQGYXXHPFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4S3/c1-11-10-26-18(16(11)17-19-14-4-2-3-5-15(14)27-17)20-28(24,25)13-8-6-12(7-9-13)21(22)23/h2-10,20H,1H3.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-nitrobenzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-nitrobenzenesulfonamide has a molecular weight of 431.52 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 45267962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).