N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrazine-2-carboxamide

C17H14N4O3S — CID 43945996

IUPACN-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrazine-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cnccn2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C17H14N4O3S/c1-4-7-21-12-8-13(23-2)14(24-3)9-15(12)25-17(21)20-16(22)11-10-18-5-6-19-11/h1,5-6,8-10H,7H2,2-3H3/b20-17-
InChIKeyZEKQBOMDZYSRLN-JZJYNLBNSA-N
MW354.39 g/mol
LogP1.88
Rot. Bonds4

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

N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrazine-2-carboxamide (PubChem CID 43945996) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrazine-2-carboxamide
PubChem CID43945996
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC NameN-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrazine-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cnccn2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C17H14N4O3S/c1-4-7-21-12-8-13(23-2)14(24-3)9-15(12)25-17(21)20-16(22)11-10-18-5-6-19-11/h1,5-6,8-10H,7H2,2-3H3/b20-17-
InChIKeyZEKQBOMDZYSRLN-JZJYNLBNSA-N
XLogP1.88
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)pyrazine-2-carboxamide
CID 43945670
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 7244578
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-phenyl-1,2-oxazole-3-carboxamide
CID 43945980
methyl 2-[(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 43945502
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,2-oxazole-5-carboxamide
CID 16880136
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbutanamide
CID 43945472
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-propylpentanamide
CID 43945455
ethyl 2-[5,6-dimethyl-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43980437
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylsulfonylbenzamide
CID 40952132
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 41149037
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-propan-2-ylsulfonylbenzamide
CID 41148246
2-(2,4-dimethoxyphenyl)-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16912733

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrazine-2-carboxamide?
The IUPAC name of N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrazine-2-carboxamide (CID 43945996) is N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrazine-2-carboxamide.
What is the SMILES notation for N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrazine-2-carboxamide?
The canonical SMILES for N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrazine-2-carboxamide is C#CCn1/c(=N/C(=O)c2cnccn2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrazine-2-carboxamide?
The InChIKey is ZEKQBOMDZYSRLN-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H14N4O3S/c1-4-7-21-12-8-13(23-2)14(24-3)9-15(12)25-17(21)20-16(22)11-10-18-5-6-19-11/h1,5-6,8-10H,7H2,2-3H3/b20-17-.
What are the key properties of N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrazine-2-carboxamide?
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrazine-2-carboxamide has a molecular weight of 354.39 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrazine-2-carboxamide is sourced from PubChem (CID 43945996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).