N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide

C15H13N3O3S2 — CID 4123845

IUPACN-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
SMILESCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(C)ccc21
InChIInChI=1S/C15H13N3O3S2/c1-3-17-10-5-4-9(2)8-12(10)23-15(17)16-14(19)11-6-7-13(22-11)18(20)21/h4-8H,3H2,1-2H3/b16-15-
InChIKeyGHKMIXAPJGIEAM-NXVVXOECSA-N
MW347.42 g/mol
LogP3.74
Rot. Bonds3

About N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide

N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide (PubChem CID 4123845) has the molecular formula C15H13N3O3S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
PubChem CID4123845
Molecular FormulaC15H13N3O3S2
Molecular Weight347.42 g/mol
Exact Mass347.04
IUPAC NameN-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
SMILESCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(C)ccc21
InChIInChI=1S/C15H13N3O3S2/c1-3-17-10-5-4-9(2)8-12(10)23-15(17)16-14(19)11-6-7-13(22-11)18(20)21/h4-8H,3H2,1-2H3/b16-15-
InChIKeyGHKMIXAPJGIEAM-NXVVXOECSA-N
XLogP3.74
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.74
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-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4107928
ethyl 2-[6-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3353543
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 4551079
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4999886
5-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4192619
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4161916
N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 7524965
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 41125516
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 2151338
N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 42388032
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 5090047
methyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997233

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide (CID 4123845) is N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide is CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(C)ccc21.
What is the InChIKey of N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
The InChIKey is GHKMIXAPJGIEAM-NXVVXOECSA-N. The full InChI is InChI=1S/C15H13N3O3S2/c1-3-17-10-5-4-9(2)8-12(10)23-15(17)16-14(19)11-6-7-13(22-11)18(20)21/h4-8H,3H2,1-2H3/b16-15-.
What are the key properties of N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 4123845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).