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

C17H13ClN2O2S2 — CID 152780654

IUPAC2-[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid
SMILESNc1ccc(-c2sc(C(S)C(=O)O)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H13ClN2O2S2/c18-11-5-1-9(2-6-11)13-15(10-3-7-12(19)8-4-10)24-16(20-13)14(23)17(21)22/h1-8,14,23H,19H2,(H,21,22)
InChIKeyQNKKTKJVTWZMDY-UHFFFAOYSA-N
MW376.89 g/mol
LogP4.77
Rot. Bonds4

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

2-[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid (PubChem CID 152780654) 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]-2-sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid
PubChem CID152780654
Molecular FormulaC17H13ClN2O2S2
Molecular Weight376.89 g/mol
Exact Mass376.01
IUPAC Name2-[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid
SMILESNc1ccc(-c2sc(C(S)C(=O)O)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H13ClN2O2S2/c18-11-5-1-9(2-6-11)13-15(10-3-7-12(19)8-4-10)24-16(20-13)14(23)17(21)22/h1-8,14,23H,19H2,(H,21,22)
InChIKeyQNKKTKJVTWZMDY-UHFFFAOYSA-N
XLogP4.77
TPSA76.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.89
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid?
The IUPAC name of 2-[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid (CID 152780654) is 2-[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid.
What is the SMILES notation for 2-[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid?
The canonical SMILES for 2-[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid is Nc1ccc(-c2sc(C(S)C(=O)O)nc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid?
The InChIKey is QNKKTKJVTWZMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2S2/c18-11-5-1-9(2-6-11)13-15(10-3-7-12(19)8-4-10)24-16(20-13)14(23)17(21)22/h1-8,14,23H,19H2,(H,21,22).
What are the key properties of 2-[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid?
2-[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid has a molecular weight of 376.89 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 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]-2-sulfanylacetic acid is sourced from PubChem (CID 152780654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).