methyl 2-(3,4-diethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

C23H24N2O7S — CID 43939767

IUPACmethyl 2-(3,4-diethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOc1ccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2CC(=O)OC)cc1OCC
InChIInChI=1S/C23H24N2O7S/c1-5-31-17-10-8-14(11-18(17)32-6-2)21(27)24-23-25(13-20(26)29-3)16-9-7-15(22(28)30-4)12-19(16)33-23/h7-12H,5-6,13H2,1-4H3/b24-23-
InChIKeyVZIPXYQJQQLZBX-VHXPQNKSSA-N
MW472.52 g/mol
LogP3.20
Rot. Bonds8

About methyl 2-(3,4-diethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-(3,4-diethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 43939767) has the molecular formula C23H24N2O7S and a molecular weight of 472.52 g/mol. Its IUPAC name is methyl 2-(3,4-diethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,4-diethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID43939767
Molecular FormulaC23H24N2O7S
Molecular Weight472.52 g/mol
Exact Mass472.13
IUPAC Namemethyl 2-(3,4-diethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOc1ccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2CC(=O)OC)cc1OCC
InChIInChI=1S/C23H24N2O7S/c1-5-31-17-10-8-14(11-18(17)32-6-2)21(27)24-23-25(13-20(26)29-3)16-9-7-15(22(28)30-4)12-19(16)33-23/h7-12H,5-6,13H2,1-4H3/b24-23-
InChIKeyVZIPXYQJQQLZBX-VHXPQNKSSA-N
XLogP3.20
TPSA105.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 2-[2-(3,4-diethoxybenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43939671
methyl 2-[2-(3,4-diethoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 43940151
methyl 2-[6-ethoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4671226
methyl 2-[2-(3,4-dimethylbenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 4188321
methyl 2-[6-bromo-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4080596
methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4654101
methyl 2-[2-(3,4-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997239
ethyl 2-(4-ethylsulfonylbenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 41005253
methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4148618
methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4673497
methyl 2-(3,5-dinitrobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4171604
methyl 2-[6-ethyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694421

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-diethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(3,4-diethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 43939767) is methyl 2-(3,4-diethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(3,4-diethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(3,4-diethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is CCOc1ccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2CC(=O)OC)cc1OCC.
What is the InChIKey of methyl 2-(3,4-diethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is VZIPXYQJQQLZBX-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H24N2O7S/c1-5-31-17-10-8-14(11-18(17)32-6-2)21(27)24-23-25(13-20(26)29-3)16-9-7-15(22(28)30-4)12-19(16)33-23/h7-12H,5-6,13H2,1-4H3/b24-23-.
What are the key properties of methyl 2-(3,4-diethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
methyl 2-(3,4-diethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 472.52 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-diethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 43939767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).