methyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate

C18H16N2O3S — CID 7192912

IUPACmethyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3c(C)ccc(C)c3s2)cc1
InChIInChI=1S/C18H16N2O3S/c1-10-4-5-11(2)15-14(10)19-18(24-15)20-16(21)12-6-8-13(9-7-12)17(22)23-3/h4-9H,1-3H3,(H,19,20,21)
InChIKeyFNJIBDINTBCCRK-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.95
Rot. Bonds3

About methyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate

methyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate (PubChem CID 7192912) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
PubChem CID7192912
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Namemethyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3c(C)ccc(C)c3s2)cc1
InChIInChI=1S/C18H16N2O3S/c1-10-4-5-11(2)15-14(10)19-18(24-15)20-16(21)12-6-8-13(9-7-12)17(22)23-3/h4-9H,1-3H3,(H,19,20,21)
InChIKeyFNJIBDINTBCCRK-UHFFFAOYSA-N
XLogP3.95
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 17100933
methyl 4-[(5,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7192914
methyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 2150731
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-yloxybenzamide
CID 17100977
methyl 4-[(6-amino-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 1160312
4-(diethylamino)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7152602
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylthiadiazole-5-carboxamide
CID 43989134
methyl 4-[(2,4,6-trimethyl-3-pyridinyl)carbamoyl]benzoate
CID 78838290
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 2159294
3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 40885029
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 9185268
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 4616709

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate (CID 7192912) is methyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2nc3c(C)ccc(C)c3s2)cc1.
What is the InChIKey of methyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The InChIKey is FNJIBDINTBCCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-10-4-5-11(2)15-14(10)19-18(24-15)20-16(21)12-6-8-13(9-7-12)17(22)23-3/h4-9H,1-3H3,(H,19,20,21).
What are the key properties of methyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
methyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate has a molecular weight of 340.40 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 7192912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).