methyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate

C16H10Cl2N2O3S — CID 2150731

IUPACmethyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3c(Cl)c(Cl)ccc3s2)cc1
InChIInChI=1S/C16H10Cl2N2O3S/c1-23-15(22)9-4-2-8(3-5-9)14(21)20-16-19-13-11(24-16)7-6-10(17)12(13)18/h2-7H,1H3,(H,19,20,21)
InChIKeyQTUXEHSEWHHHQQ-UHFFFAOYSA-N
MW381.24 g/mol
LogP4.64
Rot. Bonds3

About methyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate

methyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate (PubChem CID 2150731) has the molecular formula C16H10Cl2N2O3S and a molecular weight of 381.24 g/mol. Its IUPAC name is methyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
PubChem CID2150731
Molecular FormulaC16H10Cl2N2O3S
Molecular Weight381.24 g/mol
Exact Mass379.98
IUPAC Namemethyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3c(Cl)c(Cl)ccc3s2)cc1
InChIInChI=1S/C16H10Cl2N2O3S/c1-23-15(22)9-4-2-8(3-5-9)14(21)20-16-19-13-11(24-16)7-6-10(17)12(13)18/h2-7H,1H3,(H,19,20,21)
InChIKeyQTUXEHSEWHHHQQ-UHFFFAOYSA-N
XLogP4.64
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate with MolForge

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Related Compounds

4-tert-butyl-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide
CID 40603954
4-butoxy-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide
CID 40605559
4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4306717
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 7192499
4-chloro-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7192526
3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide
CID 3903778
2-(4-tert-butylphenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17335910
methyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7192912
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 7267223
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 5175673
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7579507
2-(4-chlorophenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 5161471

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate (CID 2150731) is methyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2nc3c(Cl)c(Cl)ccc3s2)cc1.
What is the InChIKey of methyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The InChIKey is QTUXEHSEWHHHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2O3S/c1-23-15(22)9-4-2-8(3-5-9)14(21)20-16-19-13-11(24-16)7-6-10(17)12(13)18/h2-7H,1H3,(H,19,20,21).
What are the key properties of methyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
methyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate has a molecular weight of 381.24 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 2150731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).