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

C23H17ClN2O3S — CID 41109852

IUPACmethyl 4-[benzyl-(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(Cc2ccccc2)c2nc3c(Cl)cccc3s2)cc1
InChIInChI=1S/C23H17ClN2O3S/c1-29-22(28)17-12-10-16(11-13-17)21(27)26(14-15-6-3-2-4-7-15)23-25-20-18(24)8-5-9-19(20)30-23/h2-13H,14H2,1H3
InChIKeyPDSCDSUOOJBMDL-UHFFFAOYSA-N
MW436.92 g/mol
LogP5.58
Rot. Bonds5

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

methyl 4-[benzyl-(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate (PubChem CID 41109852) has the molecular formula C23H17ClN2O3S and a molecular weight of 436.92 g/mol. Its IUPAC name is methyl 4-[benzyl-(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[benzyl-(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
PubChem CID41109852
Molecular FormulaC23H17ClN2O3S
Molecular Weight436.92 g/mol
Exact Mass436.06
IUPAC Namemethyl 4-[benzyl-(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(Cc2ccccc2)c2nc3c(Cl)cccc3s2)cc1
InChIInChI=1S/C23H17ClN2O3S/c1-29-22(28)17-12-10-16(11-13-17)21(27)26(14-15-6-3-2-4-7-15)23-25-20-18(24)8-5-9-19(20)30-23/h2-13H,14H2,1H3
InChIKeyPDSCDSUOOJBMDL-UHFFFAOYSA-N
XLogP5.58
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)benzamide
CID 41109819
2-[(4-chloro-1,3-benzothiazol-2-yl)-(4-methoxycarbonylbenzoyl)amino]ethyl-dimethylazanium
CID 7208251
methyl 4-[benzyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41110690
methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate;hydrochloride
CID 16808825
N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 41115931
4-[benzyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 43959887
4-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43963928
N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41109734
methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride
CID 44908448
N-benzyl-4-ethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41109779
N-benzyl-4-ethoxy-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 41109701
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989757

Frequently Asked Questions

What is the IUPAC name of methyl 4-[benzyl-(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[benzyl-(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate (CID 41109852) is methyl 4-[benzyl-(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[benzyl-(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[benzyl-(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N(Cc2ccccc2)c2nc3c(Cl)cccc3s2)cc1.
What is the InChIKey of methyl 4-[benzyl-(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The InChIKey is PDSCDSUOOJBMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O3S/c1-29-22(28)17-12-10-16(11-13-17)21(27)26(14-15-6-3-2-4-7-15)23-25-20-18(24)8-5-9-19(20)30-23/h2-13H,14H2,1H3.
What are the key properties of methyl 4-[benzyl-(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
methyl 4-[benzyl-(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate has a molecular weight of 436.92 g/mol, XLogP of 5.58, 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-chloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 41109852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).