methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

C20H17ClN2O5S — CID 4148618

IUPACmethyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)cc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C20H17ClN2O5S/c1-3-28-17(24)11-23-15-9-6-13(19(26)27-2)10-16(15)29-20(23)22-18(25)12-4-7-14(21)8-5-12/h4-10H,3,11H2,1-2H3/b22-20-
InChIKeyWIDNUPBPWIAQSG-XDOYNYLZSA-N
MW432.89 g/mol
LogP3.45
Rot. Bonds5

About methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 4148618) has the molecular formula C20H17ClN2O5S and a molecular weight of 432.89 g/mol. Its IUPAC name is methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID4148618
Molecular FormulaC20H17ClN2O5S
Molecular Weight432.89 g/mol
Exact Mass432.05
IUPAC Namemethyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)cc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C20H17ClN2O5S/c1-3-28-17(24)11-23-15-9-6-13(19(26)27-2)10-16(15)29-20(23)22-18(25)12-4-7-14(21)8-5-12/h4-10H,3,11H2,1-2H3/b22-20-
InChIKeyWIDNUPBPWIAQSG-XDOYNYLZSA-N
XLogP3.45
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4673497
methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4131727
methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4654101
methyl 2-(2,6-difluorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3388451
methyl 2-(3,5-dinitrobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4073002
ethyl 2-[6-chloro-2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121045014
ethyl 2-[6-methoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4108676
methyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102297
ethyl 2-[6-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5102954
ethyl 2-(4-ethylsulfonylbenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 41005253
ethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate
CID 3497142
ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4188815

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 4148618) is methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)cc2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is WIDNUPBPWIAQSG-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H17ClN2O5S/c1-3-28-17(24)11-23-15-9-6-13(19(26)27-2)10-16(15)29-20(23)22-18(25)12-4-7-14(21)8-5-12/h4-10H,3,11H2,1-2H3/b22-20-.
What are the key properties of methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 432.89 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4148618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).