3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

C28H22Cl2N4O4S — CID 11649973

IUPAC3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCOc1ccc2nc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3Cc3ccc(C(=O)NCCC(=O)O)cc3)sc2c1
InChIInChI=1S/C28H22Cl2N4O4S/c1-38-21-6-7-22-25(13-21)39-28(32-22)24-14-23(18-10-19(29)12-20(30)11-18)33-34(24)15-16-2-4-17(5-3-16)27(37)31-9-8-26(35)36/h2-7,10-14H,8-9,15H2,1H3,(H,31,37)(H,35,36)
InChIKeyIDDNFQOHLDWAMS-UHFFFAOYSA-N
MW581.48 g/mol
LogP6.39
Rot. Bonds9

About 3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 11649973) has the molecular formula C28H22Cl2N4O4S and a molecular weight of 581.48 g/mol. Its IUPAC name is 3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID11649973
Molecular FormulaC28H22Cl2N4O4S
Molecular Weight581.48 g/mol
Exact Mass580.07
IUPAC Name3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCOc1ccc2nc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3Cc3ccc(C(=O)NCCC(=O)O)cc3)sc2c1
InChIInChI=1S/C28H22Cl2N4O4S/c1-38-21-6-7-22-25(13-21)39-28(32-22)24-14-23(18-10-19(29)12-20(30)11-18)33-34(24)15-16-2-4-17(5-3-16)27(37)31-9-8-26(35)36/h2-7,10-14H,8-9,15H2,1H3,(H,31,37)(H,35,36)
InChIKeyIDDNFQOHLDWAMS-UHFFFAOYSA-N
XLogP6.39
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.48
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (CID 11649973) is 3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is COc1ccc2nc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3Cc3ccc(C(=O)NCCC(=O)O)cc3)sc2c1.
What is the InChIKey of 3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is IDDNFQOHLDWAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N4O4S/c1-38-21-6-7-22-25(13-21)39-28(32-22)24-14-23(18-10-19(29)12-20(30)11-18)33-34(24)15-16-2-4-17(5-3-16)27(37)31-9-8-26(35)36/h2-7,10-14H,8-9,15H2,1H3,(H,31,37)(H,35,36).
What are the key properties of 3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 581.48 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11649973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).