N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide

C16H11N3O4S2 — CID 4999886

IUPACN-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(OC)ccc21
InChIInChI=1S/C16H11N3O4S2/c1-3-8-18-11-5-4-10(23-2)9-13(11)25-16(18)17-15(20)12-6-7-14(24-12)19(21)22/h1,4-7,9H,8H2,2H3/b17-16-
InChIKeyKUBFIAMNIUGCFG-MSUUIHNZSA-N
MW373.42 g/mol
LogP3.06
Rot. Bonds4

About N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide

N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide (PubChem CID 4999886) has the molecular formula C16H11N3O4S2 and a molecular weight of 373.42 g/mol. Its IUPAC name is N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
PubChem CID4999886
Molecular FormulaC16H11N3O4S2
Molecular Weight373.42 g/mol
Exact Mass373.02
IUPAC NameN-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(OC)ccc21
InChIInChI=1S/C16H11N3O4S2/c1-3-8-18-11-5-4-10(23-2)9-13(11)25-16(18)17-15(20)12-6-7-14(24-12)19(21)22/h1,4-7,9H,8H2,2H3/b17-16-
InChIKeyKUBFIAMNIUGCFG-MSUUIHNZSA-N
XLogP3.06
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
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'}, {'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-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 3400504
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 2151338
4-chloro-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3364118
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4123845
2,4-difluoro-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43945183
5-bromo-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4123909
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 3633646
5-bromo-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 43945181
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3553342
2-ethylsulfanyl-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41004864
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide
CID 16849013

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide (CID 4999886) is N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(6-methoxy-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)sc2cc(OC)ccc21.
What is the InChIKey of N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
The InChIKey is KUBFIAMNIUGCFG-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H11N3O4S2/c1-3-8-18-11-5-4-10(23-2)9-13(11)25-16(18)17-15(20)12-6-7-14(24-12)19(21)22/h1,4-7,9H,8H2,2H3/b17-16-.
What are the key properties of N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide?
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide has a molecular weight of 373.42 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 4999886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).