methyl 2-[7-chloro-4-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate

C19H17ClN2O4S — CID 7590338

IUPACmethyl 2-[7-chloro-4-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2ccccc2)sc2c(Cl)ccc(OC)c21
InChIInChI=1S/C19H17ClN2O4S/c1-25-14-9-8-13(20)18-17(14)22(11-16(24)26-2)19(27-18)21-15(23)10-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3/b21-19-
InChIKeyQVSGWRVUUQHHQM-VZCXRCSSSA-N
MW404.88 g/mol
LogP3.21
Rot. Bonds5

About methyl 2-[7-chloro-4-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[7-chloro-4-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 7590338) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is methyl 2-[7-chloro-4-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-chloro-4-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID7590338
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Namemethyl 2-[7-chloro-4-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2ccccc2)sc2c(Cl)ccc(OC)c21
InChIInChI=1S/C19H17ClN2O4S/c1-25-14-9-8-13(20)18-17(14)22(11-16(24)26-2)19(27-18)21-15(23)10-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3/b21-19-
InChIKeyQVSGWRVUUQHHQM-VZCXRCSSSA-N
XLogP3.21
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-2-phenylacetamide
CID 2151019
methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41340650
methyl 2-[4,7-dimethoxy-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16848295
methyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40509024
methyl 2-[4-ethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153814
methyl 2-[(2Z)-2-(benzenesulfonylimino)-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 16936981
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfanylphenyl)acetamide
CID 42525058
2-(4-chlorophenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16912280
N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide
CID 41362730
methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694547
ethyl 2-[4,7-dimethoxy-2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16912975
N-(7-chloro-4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 7590268

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-chloro-4-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[7-chloro-4-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate (CID 7590338) is methyl 2-[7-chloro-4-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[7-chloro-4-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[7-chloro-4-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2ccccc2)sc2c(Cl)ccc(OC)c21.
What is the InChIKey of methyl 2-[7-chloro-4-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is QVSGWRVUUQHHQM-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-25-14-9-8-13(20)18-17(14)22(11-16(24)26-2)19(27-18)21-15(23)10-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3/b21-19-.
What are the key properties of methyl 2-[7-chloro-4-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[7-chloro-4-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 404.88 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-chloro-4-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 7590338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).