2-[[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid

C17H13ClN2O2S2 — CID 21408730

IUPAC2-[[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid
SMILESNc1ccc(-c2sc(SCC(=O)O)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H13ClN2O2S2/c18-12-5-1-10(2-6-12)15-16(11-3-7-13(19)8-4-11)24-17(20-15)23-9-14(21)22/h1-8H,9,19H2,(H,21,22)
InChIKeyPROIJPYUNQTUPP-UHFFFAOYSA-N
MW376.89 g/mol
LogP4.89
Rot. Bonds5

About 2-[[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid

2-[[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid (PubChem CID 21408730) has the molecular formula C17H13ClN2O2S2 and a molecular weight of 376.89 g/mol. Its IUPAC name is 2-[[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid
PubChem CID21408730
Molecular FormulaC17H13ClN2O2S2
Molecular Weight376.89 g/mol
Exact Mass376.01
IUPAC Name2-[[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid
SMILESNc1ccc(-c2sc(SCC(=O)O)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H13ClN2O2S2/c18-12-5-1-10(2-6-12)15-16(11-3-7-13(19)8-4-11)24-17(20-15)23-9-14(21)22/h1-8H,9,19H2,(H,21,22)
InChIKeyPROIJPYUNQTUPP-UHFFFAOYSA-N
XLogP4.89
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.89
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetic 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 2-[[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid (CID 21408730) is 2-[[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid is Nc1ccc(-c2sc(SCC(=O)O)nc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is PROIJPYUNQTUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2S2/c18-12-5-1-10(2-6-12)15-16(11-3-7-13(19)8-4-11)24-17(20-15)23-9-14(21)22/h1-8H,9,19H2,(H,21,22).
What are the key properties of 2-[[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 376.89 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 21408730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).