methyl 4-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]benzoate

C17H14N2O3S — CID 900716

IUPACmethyl 4-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc3nc(C)sc3c2)cc1
InChIInChI=1S/C17H14N2O3S/c1-10-18-14-8-5-12(9-15(14)23-10)16(20)19-13-6-3-11(4-7-13)17(21)22-2/h3-9H,1-2H3,(H,19,20)
InChIKeyZZEFQWDTFDCEEU-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.64
Rot. Bonds3

About methyl 4-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]benzoate

methyl 4-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]benzoate (PubChem CID 900716) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is methyl 4-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]benzoate
PubChem CID900716
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Namemethyl 4-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc3nc(C)sc3c2)cc1
InChIInChI=1S/C17H14N2O3S/c1-10-18-14-8-5-12(9-15(14)23-10)16(20)19-13-6-3-11(4-7-13)17(21)22-2/h3-9H,1-2H3,(H,19,20)
InChIKeyZZEFQWDTFDCEEU-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

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Related Compounds

Ethyl 2-Aminobenzothiazole-6-carboxylate
CID 601008
2-Methyl-1,3-benzothiazole-6-carboxylic acid
CID 246898
2-Aminobenzothiazole deriv., 2
CID 829035
2-Methyl-benzothiazole-6-carboxylic acid (4-methoxy-phenyl)-amide
CID 1085963
2-Phenyl-1,3-benzothiazole-6-carboxylic acid
CID 620459
Ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 739515
Ptp1B-IN-22
CID 742352
Methyl 2-(1,3-benzothiazole-2-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4088395
methyl 2-(5-carbamimidamido-2-{[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}pentanoyl)-1,3-benzothiazole-6-carboxylate
CID 22861511
N-(4-methoxyphenyl)-1,3-benzothiazole-6-carboxamide
CID 712478
2-Methyl-benzothiazole-6-carboxylic acid (3-methoxy-phenyl)-amide
CID 1085964
2-Methyl-benzothiazole-6-carboxylic acid (4-acetyl-phenyl)-amide
CID 1085966

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]benzoate (CID 900716) is methyl 4-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc3nc(C)sc3c2)cc1.
What is the InChIKey of methyl 4-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]benzoate?
The InChIKey is ZZEFQWDTFDCEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-10-18-14-8-5-12(9-15(14)23-10)16(20)19-13-6-3-11(4-7-13)17(21)22-2/h3-9H,1-2H3,(H,19,20).
What are the key properties of methyl 4-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]benzoate?
methyl 4-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]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 4-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]benzoate is sourced from PubChem (CID 900716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).