methyl 2-(4-benzylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate

C24H20N2O3S — CID 4057633

IUPACmethyl 2-(4-benzylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(Cc3ccccc3)cc1)n2C
InChIInChI=1S/C24H20N2O3S/c1-26-20-13-12-19(23(28)29-2)15-21(20)30-24(26)25-22(27)18-10-8-17(9-11-18)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3/b25-24-
InChIKeyPBEJRDBAMCXQQJ-IZHYLOQSSA-N
MW416.50 g/mol
LogP4.36
Rot. Bonds4

About methyl 2-(4-benzylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate

methyl 2-(4-benzylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate (PubChem CID 4057633) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is methyl 2-(4-benzylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-benzylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
PubChem CID4057633
Molecular FormulaC24H20N2O3S
Molecular Weight416.50 g/mol
Exact Mass416.12
IUPAC Namemethyl 2-(4-benzylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(Cc3ccccc3)cc1)n2C
InChIInChI=1S/C24H20N2O3S/c1-26-20-13-12-19(23(28)29-2)15-21(20)30-24(26)25-22(27)18-10-8-17(9-11-18)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3/b25-24-
InChIKeyPBEJRDBAMCXQQJ-IZHYLOQSSA-N
XLogP4.36
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43979722
methyl 2-(4-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 2104961
4-benzyl-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984132
methyl 2-[4-(dimethylamino)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 4164140
methyl 2-(4-ethylsulfonylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 41005226
4-benzyl-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4123898
methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 2104955
methyl 4-[(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 5183743
methyl 2-benzoylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699993
methyl 3-methyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 5203688
4-benzyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4067124
4-benzyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079509

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-benzylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(4-benzylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate (CID 4057633) is methyl 2-(4-benzylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(4-benzylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(4-benzylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(Cc3ccccc3)cc1)n2C.
What is the InChIKey of methyl 2-(4-benzylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is PBEJRDBAMCXQQJ-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H20N2O3S/c1-26-20-13-12-19(23(28)29-2)15-21(20)30-24(26)25-22(27)18-10-8-17(9-11-18)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3/b25-24-.
What are the key properties of methyl 2-(4-benzylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate?
methyl 2-(4-benzylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-benzylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4057633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).