N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide

C15H12ClN3O3S2 — CID 5103344

IUPACN-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
SMILESCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2c(Cl)ccc(C)c21
InChIInChI=1S/C15H12ClN3O3S2/c1-3-18-12-8(2)4-5-9(16)13(12)24-15(18)17-14(20)10-6-7-11(23-10)19(21)22/h4-7H,3H2,1-2H3/b17-15-
InChIKeyYUYNNLKAWCWANU-ICFOKQHNSA-N
MW381.87 g/mol
LogP4.40
Rot. Bonds3

About N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide

N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide (PubChem CID 5103344) has the molecular formula C15H12ClN3O3S2 and a molecular weight of 381.87 g/mol. Its IUPAC name is N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
PubChem CID5103344
Molecular FormulaC15H12ClN3O3S2
Molecular Weight381.87 g/mol
Exact Mass381.00
IUPAC NameN-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
SMILESCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2c(Cl)ccc(C)c21
InChIInChI=1S/C15H12ClN3O3S2/c1-3-18-12-8(2)4-5-9(16)13(12)24-15(18)17-14(20)10-6-7-11(23-10)19(21)22/h4-7H,3H2,1-2H3/b17-15-
InChIKeyYUYNNLKAWCWANU-ICFOKQHNSA-N
XLogP4.40
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 5090047
N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 42388032
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4123845
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 2151338
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 3568892
N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide
CID 4140373
methyl 2-[4,6-dichloro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204712
4-[bis(2-methylpropyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5253197
4-[butyl(methyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4656838
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4107928
N-(7-chloro-3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 7590286
N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 7152940

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide (CID 5103344) is N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide is CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2c(Cl)ccc(C)c21.
What is the InChIKey of N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
The InChIKey is YUYNNLKAWCWANU-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H12ClN3O3S2/c1-3-18-12-8(2)4-5-9(16)13(12)24-15(18)17-14(20)10-6-7-11(23-10)19(21)22/h4-7H,3H2,1-2H3/b17-15-.
What are the key properties of N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide has a molecular weight of 381.87 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 5103344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).