methyl 4-[(4-chloro-1,3-benzothiazol-7-yl)carbamoyl]benzoate

C16H11ClN2O3S — CID 8702098

IUPACmethyl 4-[(4-chloro-1,3-benzothiazol-7-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(Cl)c3ncsc23)cc1
InChIInChI=1S/C16H11ClN2O3S/c1-22-16(21)10-4-2-9(3-5-10)15(20)19-12-7-6-11(17)13-14(12)23-8-18-13/h2-8H,1H3,(H,19,20)
InChIKeyZLKCJJMQFYVMCE-UHFFFAOYSA-N
MW346.80 g/mol
LogP3.99
Rot. Bonds3

About methyl 4-[(4-chloro-1,3-benzothiazol-7-yl)carbamoyl]benzoate

methyl 4-[(4-chloro-1,3-benzothiazol-7-yl)carbamoyl]benzoate (PubChem CID 8702098) has the molecular formula C16H11ClN2O3S and a molecular weight of 346.80 g/mol. Its IUPAC name is methyl 4-[(4-chloro-1,3-benzothiazol-7-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-chloro-1,3-benzothiazol-7-yl)carbamoyl]benzoate
PubChem CID8702098
Molecular FormulaC16H11ClN2O3S
Molecular Weight346.80 g/mol
Exact Mass346.02
IUPAC Namemethyl 4-[(4-chloro-1,3-benzothiazol-7-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(Cl)c3ncsc23)cc1
InChIInChI=1S/C16H11ClN2O3S/c1-22-16(21)10-4-2-9(3-5-10)15(20)19-12-7-6-11(17)13-14(12)23-8-18-13/h2-8H,1H3,(H,19,20)
InChIKeyZLKCJJMQFYVMCE-UHFFFAOYSA-N
XLogP3.99
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-1,3-benzothiazol-7-yl)-2,4-dimethylbenzamide
CID 8702209
N-(4-chloro-1,3-benzothiazol-7-yl)-3-ethylsulfanylbenzamide
CID 8702266
N-(4-chloro-1,3-benzothiazol-7-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 26773576
methyl 4-[(4-bromo-2-chlorophenyl)carbamoyl]benzoate
CID 26239580
methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 54787072
methyl 4-chloro-3-(1,3-thiazole-4-carbonylamino)benzoate
CID 63049738
methyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 2150731
methyl 4-chloro-3-[(4-methyl-1,3-thiazole-2-carbonyl)amino]benzoate
CID 110696223
4,7-dichloro-1,3-benzothiazole
CID 23199467
methyl 4-[[3-(methylcarbamoyl)thiophen-2-yl]carbamoyl]benzoate
CID 7167229
methyl 4-[(3-cyanothiophen-2-yl)carbamoyl]benzoate
CID 2137661
methyl 4-[(3-amino-2,5-dichlorophenyl)carbamoyl]benzoate
CID 18962720

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chloro-1,3-benzothiazol-7-yl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(4-chloro-1,3-benzothiazol-7-yl)carbamoyl]benzoate (CID 8702098) is methyl 4-[(4-chloro-1,3-benzothiazol-7-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(4-chloro-1,3-benzothiazol-7-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(4-chloro-1,3-benzothiazol-7-yl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccc(Cl)c3ncsc23)cc1.
What is the InChIKey of methyl 4-[(4-chloro-1,3-benzothiazol-7-yl)carbamoyl]benzoate?
The InChIKey is ZLKCJJMQFYVMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3S/c1-22-16(21)10-4-2-9(3-5-10)15(20)19-12-7-6-11(17)13-14(12)23-8-18-13/h2-8H,1H3,(H,19,20).
What are the key properties of methyl 4-[(4-chloro-1,3-benzothiazol-7-yl)carbamoyl]benzoate?
methyl 4-[(4-chloro-1,3-benzothiazol-7-yl)carbamoyl]benzoate has a molecular weight of 346.80 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chloro-1,3-benzothiazol-7-yl)carbamoyl]benzoate is sourced from PubChem (CID 8702098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).