3-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C19H15ClN2O3S — CID 40694717

IUPAC3-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(Cl)c2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C19H15ClN2O3S/c1-4-8-22-14-10-15(24-2)16(25-3)11-17(14)26-19(22)21-18(23)12-6-5-7-13(20)9-12/h1,5-7,9-11H,8H2,2-3H3/b21-19-
InChIKeyWYAYTHNITJYILR-VZCXRCSSSA-N
MW386.86 g/mol
LogP3.75
Rot. Bonds4

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

3-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 40694717) has the molecular formula C19H15ClN2O3S and a molecular weight of 386.86 g/mol. Its IUPAC name is 3-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID40694717
Molecular FormulaC19H15ClN2O3S
Molecular Weight386.86 g/mol
Exact Mass386.05
IUPAC Name3-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(Cl)c2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C19H15ClN2O3S/c1-4-8-22-14-10-15(24-2)16(25-3)11-17(14)26-19(22)21-18(23)12-6-5-7-13(20)9-12/h1,5-7,9-11H,8H2,2-3H3/b21-19-
InChIKeyWYAYTHNITJYILR-VZCXRCSSSA-N
XLogP3.75
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-propan-2-ylsulfonylbenzamide
CID 41148246
N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-chlorobenzamide
CID 4195163
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-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042619
3-chloro-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885726
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 2151352
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 41149037
2-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide
CID 40951585
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-pyrrolidin-1-ylsulfonylbenzamide
CID 18572807
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrazine-2-carboxamide
CID 43945996

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 40694717) is 3-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2cccc(Cl)c2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of 3-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is WYAYTHNITJYILR-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H15ClN2O3S/c1-4-8-22-14-10-15(24-2)16(25-3)11-17(14)26-19(22)21-18(23)12-6-5-7-13(20)9-12/h1,5-7,9-11H,8H2,2-3H3/b21-19-.
What are the key properties of 3-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
3-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 386.86 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 40694717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).