methyl 4-[(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate

C19H13ClN2O3S — CID 2151398

IUPACmethyl 4-[(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
SMILESC#CCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cccc(Cl)c21
InChIInChI=1S/C19H13ClN2O3S/c1-3-11-22-16-14(20)5-4-6-15(16)26-19(22)21-17(23)12-7-9-13(10-8-12)18(24)25-2/h1,4-10H,11H2,2H3/b21-19-
InChIKeyZOWNEUCXQKDARL-VZCXRCSSSA-N
MW384.84 g/mol
LogP3.52
Rot. Bonds3

About methyl 4-[(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate

methyl 4-[(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate (PubChem CID 2151398) has the molecular formula C19H13ClN2O3S and a molecular weight of 384.84 g/mol. Its IUPAC name is methyl 4-[(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
PubChem CID2151398
Molecular FormulaC19H13ClN2O3S
Molecular Weight384.84 g/mol
Exact Mass384.03
IUPAC Namemethyl 4-[(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
SMILESC#CCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cccc(Cl)c21
InChIInChI=1S/C19H13ClN2O3S/c1-3-11-22-16-14(20)5-4-6-15(16)26-19(22)21-17(23)12-7-9-13(10-8-12)18(24)25-2/h1,4-10H,11H2,2H3/b21-19-
InChIKeyZOWNEUCXQKDARL-VZCXRCSSSA-N
XLogP3.52
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate with MolForge

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Related Compounds

methyl 4-[(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 5139423
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 2151352
methyl 2-(4-methoxycarbonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4525441
methyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate
CID 7153650
2,5-dichloro-N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946182
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2151273
N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
CID 40885698
N-(4-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 41149499
methyl 2-[4-chloro-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 7153786
3-chloro-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885726
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 2151261
N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 41202322

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate (CID 2151398) is methyl 4-[(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate is C#CCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cccc(Cl)c21.
What is the InChIKey of methyl 4-[(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
The InChIKey is ZOWNEUCXQKDARL-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H13ClN2O3S/c1-3-11-22-16-14(20)5-4-6-15(16)26-19(22)21-17(23)12-7-9-13(10-8-12)18(24)25-2/h1,4-10H,11H2,2H3/b21-19-.
What are the key properties of methyl 4-[(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
methyl 4-[(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate has a molecular weight of 384.84 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate is sourced from PubChem (CID 2151398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).