methyl 4-[benzyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate

C25H22N2O3S — CID 41110690

IUPACmethyl 4-[benzyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(Cc2ccccc2)c2nc3c(C)cc(C)cc3s2)cc1
InChIInChI=1S/C25H22N2O3S/c1-16-13-17(2)22-21(14-16)31-25(26-22)27(15-18-7-5-4-6-8-18)23(28)19-9-11-20(12-10-19)24(29)30-3/h4-14H,15H2,1-3H3
InChIKeyWKCKCPRAMJUDAX-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.55
Rot. Bonds5

About methyl 4-[benzyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate

methyl 4-[benzyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate (PubChem CID 41110690) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is methyl 4-[benzyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[benzyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
PubChem CID41110690
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Namemethyl 4-[benzyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(Cc2ccccc2)c2nc3c(C)cc(C)cc3s2)cc1
InChIInChI=1S/C25H22N2O3S/c1-16-13-17(2)22-21(14-16)31-25(26-22)27(15-18-7-5-4-6-8-18)23(28)19-9-11-20(12-10-19)24(29)30-3/h4-14H,15H2,1-3H3
InChIKeyWKCKCPRAMJUDAX-UHFFFAOYSA-N
XLogP5.55
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4-(dimethylamino)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41055294
N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 7917960
methyl 4-[benzyl-(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41109852
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 40508327
4-tert-butyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995908
4-[benzyl(ethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44924556
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 40995852
N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)pent-4-enamide
CID 52866190
methyl 4-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate
CID 40995972
methyl 4-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride
CID 44929036
N-benzyl-4-methyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 43989882
N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide
CID 41109630

Frequently Asked Questions

What is the IUPAC name of methyl 4-[benzyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[benzyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate (CID 41110690) is methyl 4-[benzyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[benzyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[benzyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N(Cc2ccccc2)c2nc3c(C)cc(C)cc3s2)cc1.
What is the InChIKey of methyl 4-[benzyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The InChIKey is WKCKCPRAMJUDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-16-13-17(2)22-21(14-16)31-25(26-22)27(15-18-7-5-4-6-8-18)23(28)19-9-11-20(12-10-19)24(29)30-3/h4-14H,15H2,1-3H3.
What are the key properties of methyl 4-[benzyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
methyl 4-[benzyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate has a molecular weight of 430.53 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[benzyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 41110690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).