N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzenesulfonamide

C14H11N3O4S3 — CID 4060858

IUPACN-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzenesulfonamide
SMILESCc1ccc(-c2csc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)n2)s1
InChIInChI=1S/C14H11N3O4S3/c1-9-2-7-13(23-9)12-8-22-14(15-12)16-24(20,21)11-5-3-10(4-6-11)17(18)19/h2-8H,1H3,(H,15,16)
InChIKeyPZRRONOPWBQAOE-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.89
Rot. Bonds5

About N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzenesulfonamide

N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzenesulfonamide (PubChem CID 4060858) has the molecular formula C14H11N3O4S3 and a molecular weight of 381.46 g/mol. Its IUPAC name is N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzenesulfonamide
PubChem CID4060858
Molecular FormulaC14H11N3O4S3
Molecular Weight381.46 g/mol
Exact Mass380.99
IUPAC NameN-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzenesulfonamide
SMILESCc1ccc(-c2csc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)n2)s1
InChIInChI=1S/C14H11N3O4S3/c1-9-2-7-13(23-9)12-8-22-14(15-12)16-24(20,21)11-5-3-10(4-6-11)17(18)19/h2-8H,1H3,(H,15,16)
InChIKeyPZRRONOPWBQAOE-UHFFFAOYSA-N
XLogP3.89
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-nitrophenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 121215679
N-[4-(2-chloro-5-nitrophenyl)-1,3-thiazol-2-yl]-4-phenylbenzenesulfonamide
CID 10298989
N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 100974632
2-methoxy-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 112795463
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 19203791
4-bromo-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 1359200
4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide
CID 101434436
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-methylbenzenesulfonamide
CID 7510361
4-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 10222134
N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-nitrobenzenesulfonamide
CID 45267962
4-(4-nitrophenyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59216632
4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide
CID 3820035

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzenesulfonamide (CID 4060858) is N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzenesulfonamide is Cc1ccc(-c2csc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)n2)s1.
What is the InChIKey of N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzenesulfonamide?
The InChIKey is PZRRONOPWBQAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S3/c1-9-2-7-13(23-9)12-8-22-14(15-12)16-24(20,21)11-5-3-10(4-6-11)17(18)19/h2-8H,1H3,(H,15,16).
What are the key properties of N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzenesulfonamide?
N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzenesulfonamide has a molecular weight of 381.46 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 4060858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).