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

C25H25N3O4S — CID 16945769

IUPACethyl 4-[[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCCc3sc(NC(=O)c4ccc(C)cc4)nc32)cc1
InChIInChI=1S/C25H25N3O4S/c1-3-32-24(31)17-11-13-18(14-12-17)26-23(30)19-5-4-6-20-21(19)27-25(33-20)28-22(29)16-9-7-15(2)8-10-16/h7-14,19H,3-6H2,1-2H3,(H,26,30)(H,27,28,29)
InChIKeyNLGYWZMUJYDNAS-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.94
Rot. Bonds6

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

ethyl 4-[[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate (PubChem CID 16945769) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate
PubChem CID16945769
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Nameethyl 4-[[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCCc3sc(NC(=O)c4ccc(C)cc4)nc32)cc1
InChIInChI=1S/C25H25N3O4S/c1-3-32-24(31)17-11-13-18(14-12-17)26-23(30)19-5-4-6-20-21(19)27-25(33-20)28-22(29)16-9-7-15(2)8-10-16/h7-14,19H,3-6H2,1-2H3,(H,26,30)(H,27,28,29)
InChIKeyNLGYWZMUJYDNAS-UHFFFAOYSA-N
XLogP4.94
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945756
methyl 4-[[2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate
CID 16945610
N-(3,4-difluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945775
2-[(4-methoxybenzoyl)amino]-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947873
2-[(4-fluorobenzoyl)amino]-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947239
2-[(4-methylbenzoyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945800
N-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945709
N-(3-methoxyphenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945762
N-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945786
2-[(4-methylbenzoyl)amino]-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945730
N-(3-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945755
2-[(4-methylbenzoyl)amino]-N-(4-phenoxyphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947581

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate (CID 16945769) is ethyl 4-[[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CCCc3sc(NC(=O)c4ccc(C)cc4)nc32)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate?
The InChIKey is NLGYWZMUJYDNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-3-32-24(31)17-11-13-18(14-12-17)26-23(30)19-5-4-6-20-21(19)27-25(33-20)28-22(29)16-9-7-15(2)8-10-16/h7-14,19H,3-6H2,1-2H3,(H,26,30)(H,27,28,29).
What are the key properties of ethyl 4-[[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate?
ethyl 4-[[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate has a molecular weight of 463.56 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 16945769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).