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

C17H14N2O3S — CID 43952216

IUPACmethyl 2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)Nc1nc2c(C)cccc2s1
InChIInChI=1S/C17H14N2O3S/c1-10-6-5-9-13-14(10)18-17(23-13)19-15(20)11-7-3-4-8-12(11)16(21)22-2/h3-9H,1-2H3,(H,18,19,20)
InChIKeyPAUANHICMZTYLN-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.64
Rot. Bonds3

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

methyl 2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate (PubChem CID 43952216) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is methyl 2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
PubChem CID43952216
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Namemethyl 2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)Nc1nc2c(C)cccc2s1
InChIInChI=1S/C17H14N2O3S/c1-10-6-5-9-13-14(10)18-17(23-13)19-15(20)11-7-3-4-8-12(11)16(21)22-2/h3-9H,1-2H3,(H,18,19,20)
InChIKeyPAUANHICMZTYLN-UHFFFAOYSA-N
XLogP3.64
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 2-[(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43952140
2-hydroxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126545
N-(4-methyl-1,3-benzothiazol-2-yl)quinoline-5-carboxamide
CID 24594441
methyl 2-(carbamothioylamino)-1,3-benzothiazole-4-carboxylate
CID 30032355
N-(4-methyl-1,3-benzothiazol-2-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide
CID 24686372
3-methoxy-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126566
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 5139354
2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 9047280
4-acetamido-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 974126
methyl 2-[[2-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3601092
2,4,5-trimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)furan-3-carboxamide
CID 35871795
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 19214365

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The IUPAC name of methyl 2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate (CID 43952216) is methyl 2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate is COC(=O)c1ccccc1C(=O)Nc1nc2c(C)cccc2s1.
What is the InChIKey of methyl 2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The InChIKey is PAUANHICMZTYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-10-6-5-9-13-14(10)18-17(23-13)19-15(20)11-7-3-4-8-12(11)16(21)22-2/h3-9H,1-2H3,(H,18,19,20).
What are the key properties of methyl 2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
methyl 2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate has a molecular weight of 326.38 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 43952216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).