2-(4-chlorophenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide

C20H19ClN2O3S — CID 16912280

IUPAC2-(4-chlorophenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC=CCn1/c(=N/C(=O)Cc2ccc(Cl)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C20H19ClN2O3S/c1-4-11-23-18-15(25-2)9-10-16(26-3)19(18)27-20(23)22-17(24)12-13-5-7-14(21)8-6-13/h4-10H,1,11-12H2,2-3H3/b22-20-
InChIKeySGIBFKVQASJICQ-XDOYNYLZSA-N
MW402.90 g/mol
LogP4.23
Rot. Bonds6

About 2-(4-chlorophenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide

2-(4-chlorophenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 16912280) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID16912280
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name2-(4-chlorophenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC=CCn1/c(=N/C(=O)Cc2ccc(Cl)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C20H19ClN2O3S/c1-4-11-23-18-15(25-2)9-10-16(26-3)19(18)27-20(23)22-17(24)12-13-5-7-14(21)8-6-13/h4-10H,1,11-12H2,2-3H3/b22-20-
InChIKeySGIBFKVQASJICQ-XDOYNYLZSA-N
XLogP4.23
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16912797
N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethylsulfonylphenyl)acetamide
CID 41126906
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-2-phenylacetamide
CID 2151019
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfanylphenyl)acetamide
CID 42525058
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848378
N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethoxyphenyl)acetamide
CID 30715588
N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
CID 42525066
methyl 2-[4,7-dimethoxy-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16848295
N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide
CID 41362730
methyl 2-[7-chloro-4-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7590338
N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide
CID 42525155
methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41340650

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide (CID 16912280) is 2-(4-chlorophenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is C=CCn1/c(=N/C(=O)Cc2ccc(Cl)cc2)sc2c(OC)ccc(OC)c21.
What is the InChIKey of 2-(4-chlorophenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is SGIBFKVQASJICQ-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-4-11-23-18-15(25-2)9-10-16(26-3)19(18)27-20(23)22-17(24)12-13-5-7-14(21)8-6-13/h4-10H,1,11-12H2,2-3H3/b22-20-.
What are the key properties of 2-(4-chlorophenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(4-chlorophenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 402.90 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 16912280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).