methyl 3-[(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)amino]benzoate

C22H20N2O3S — CID 113203096

IUPACmethyl 3-[(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCc3nc(-c4ccccc4)sc3C2)c1
InChIInChI=1S/C22H20N2O3S/c1-27-22(26)16-8-5-9-17(12-16)23-20(25)15-10-11-18-19(13-15)28-21(24-18)14-6-3-2-4-7-14/h2-9,12,15H,10-11,13H2,1H3,(H,23,25)
InChIKeyXSFMDAYSGSUDBL-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.34
Rot. Bonds4

About methyl 3-[(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)amino]benzoate

methyl 3-[(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)amino]benzoate (PubChem CID 113203096) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is methyl 3-[(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)amino]benzoate
PubChem CID113203096
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Namemethyl 3-[(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCc3nc(-c4ccccc4)sc3C2)c1
InChIInChI=1S/C22H20N2O3S/c1-27-22(26)16-8-5-9-17(12-16)23-20(25)15-10-11-18-19(13-15)28-21(24-18)14-6-3-2-4-7-14/h2-9,12,15H,10-11,13H2,1H3,(H,23,25)
InChIKeyXSFMDAYSGSUDBL-UHFFFAOYSA-N
XLogP4.34
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)amino]benzoate with MolForge

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Related Compounds

N-(3-fluorophenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203099
N-(3-cyanophenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203106
N-(3,5-dimethylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203066
N-(3-chloro-4-methoxyphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203078
N-[2-(3-methoxyphenyl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203035
methyl 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzoate
CID 80556455
N-(3-methylbutyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203048
N-(1,3-benzodioxol-5-yl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203510
N-(3-chloro-2-methylphenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203482
2-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82134562
N-(4-cyanophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203517
2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82134924

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)amino]benzoate (CID 113203096) is methyl 3-[(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)C2CCc3nc(-c4ccccc4)sc3C2)c1.
What is the InChIKey of methyl 3-[(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)amino]benzoate?
The InChIKey is XSFMDAYSGSUDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-27-22(26)16-8-5-9-17(12-16)23-20(25)15-10-11-18-19(13-15)28-21(24-18)14-6-3-2-4-7-14/h2-9,12,15H,10-11,13H2,1H3,(H,23,25).
What are the key properties of methyl 3-[(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)amino]benzoate?
methyl 3-[(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)amino]benzoate has a molecular weight of 392.48 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)amino]benzoate is sourced from PubChem (CID 113203096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).