N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide

C17H13N3O3S2 — CID 2151338

IUPACN-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2c(C)cc(C)cc21
InChIInChI=1S/C17H13N3O3S2/c1-4-7-19-12-9-10(2)8-11(3)15(12)25-17(19)18-16(21)13-5-6-14(24-13)20(22)23/h1,5-6,8-9H,7H2,2-3H3/b18-17-
InChIKeyQNMUEPCPPKETNT-ZCXUNETKSA-N
MW371.44 g/mol
LogP3.66
Rot. Bonds3

About N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide

N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide (PubChem CID 2151338) has the molecular formula C17H13N3O3S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
PubChem CID2151338
Molecular FormulaC17H13N3O3S2
Molecular Weight371.44 g/mol
Exact Mass371.04
IUPAC NameN-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2c(C)cc(C)cc21
InChIInChI=1S/C17H13N3O3S2/c1-4-7-19-12-9-10(2)8-11(3)15(12)25-17(19)18-16(21)13-5-6-14(24-13)20(22)23/h1,5-6,8-9H,7H2,2-3H3/b18-17-
InChIKeyQNMUEPCPPKETNT-ZCXUNETKSA-N
XLogP3.66
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.66
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'}, {'alert_name': 'triple_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
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 2151426
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4999886
4-tert-butyl-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946382
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4123845
N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 7152940
N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 5103344
N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 7524965
N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 74728951
3-butoxy-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946292
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 40849522
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41087486

Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide (CID 2151338) is N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide is C#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2c(C)cc(C)cc21.
What is the InChIKey of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
The InChIKey is QNMUEPCPPKETNT-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H13N3O3S2/c1-4-7-19-12-9-10(2)8-11(3)15(12)25-17(19)18-16(21)13-5-6-14(24-13)20(22)23/h1,5-6,8-9H,7H2,2-3H3/b18-17-.
What are the key properties of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 2151338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).