N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide

C19H15ClN2O3S — CID 2151352

IUPACN-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cccc(Cl)c21
InChIInChI=1S/C19H15ClN2O3S/c1-4-10-22-17-13(20)6-5-7-16(17)26-19(22)21-18(23)12-8-9-14(24-2)15(11-12)25-3/h1,5-9,11H,10H2,2-3H3/b21-19-
InChIKeyOAWDCBRNOKXWJZ-VZCXRCSSSA-N
MW386.86 g/mol
LogP3.75
Rot. Bonds4

About N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide

N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide (PubChem CID 2151352) has the molecular formula C19H15ClN2O3S and a molecular weight of 386.86 g/mol. Its IUPAC name is N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
PubChem CID2151352
Molecular FormulaC19H15ClN2O3S
Molecular Weight386.86 g/mol
Exact Mass386.05
IUPAC NameN-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cccc(Cl)c21
InChIInChI=1S/C19H15ClN2O3S/c1-4-10-22-17-13(20)6-5-7-16(17)26-19(22)21-18(23)12-8-9-14(24-2)15(11-12)25-3/h1,5-9,11H,10H2,2-3H3/b21-19-
InChIKeyOAWDCBRNOKXWJZ-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

methyl 4-[(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 2151398
ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203959
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 2151261
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
CID 40886103
3-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40694717
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2151273
2,5-dichloro-N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946182
3-methoxy-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151285
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 3288333
3-chloro-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885726
3,4-dimethoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40508730
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151391

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide?
The IUPAC name of N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide (CID 2151352) is N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide.
What is the SMILES notation for N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide?
The canonical SMILES for N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide is C#CCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cccc(Cl)c21.
What is the InChIKey of N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide?
The InChIKey is OAWDCBRNOKXWJZ-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H15ClN2O3S/c1-4-10-22-17-13(20)6-5-7-16(17)26-19(22)21-18(23)12-8-9-14(24-2)15(11-12)25-3/h1,5-9,11H,10H2,2-3H3/b21-19-.
What are the key properties of N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide?
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide 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 N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide is sourced from PubChem (CID 2151352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).