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

C22H17N3O4S — CID 43945980

IUPACN-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-phenyl-1,2-oxazole-3-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cc(-c3ccccc3)on2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C22H17N3O4S/c1-4-10-25-16-12-18(27-2)19(28-3)13-20(16)30-22(25)23-21(26)15-11-17(29-24-15)14-8-6-5-7-9-14/h1,5-9,11-13H,10H2,2-3H3/b23-22-
InChIKeyVCRUFKOASIGDOV-FCQUAONHSA-N
MW419.46 g/mol
LogP3.75
Rot. Bonds5

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

N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 43945980) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-phenyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-phenyl-1,2-oxazole-3-carboxamide
PubChem CID43945980
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC NameN-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-phenyl-1,2-oxazole-3-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cc(-c3ccccc3)on2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C22H17N3O4S/c1-4-10-25-16-12-18(27-2)19(28-3)13-20(16)30-22(25)23-21(26)15-11-17(29-24-15)14-8-6-5-7-9-14/h1,5-9,11-13H,10H2,2-3H3/b23-22-
InChIKeyVCRUFKOASIGDOV-FCQUAONHSA-N
XLogP3.75
TPSA78.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.75
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-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 7244578
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)pyrazine-2-carboxamide
CID 43945996
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide
CID 43979288
3-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40694717
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)-9H-xanthene-9-carboxamide
CID 43945499
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 40951507
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
CID 41085959
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbutanamide
CID 43945472
N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-5-phenyl-1,2-oxazole-3-carboxamide
CID 43943231

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-phenyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-phenyl-1,2-oxazole-3-carboxamide (CID 43945980) is N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-phenyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-phenyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-phenyl-1,2-oxazole-3-carboxamide is C#CCn1/c(=N/C(=O)c2cc(-c3ccccc3)on2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-phenyl-1,2-oxazole-3-carboxamide?
The InChIKey is VCRUFKOASIGDOV-FCQUAONHSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-4-10-25-16-12-18(27-2)19(28-3)13-20(16)30-22(25)23-21(26)15-11-17(29-24-15)14-8-6-5-7-9-14/h1,5-9,11-13H,10H2,2-3H3/b23-22-.
What are the key properties of N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-phenyl-1,2-oxazole-3-carboxamide?
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-phenyl-1,2-oxazole-3-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 3.75, 5 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)-5-phenyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 43945980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).