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

C17H11Cl2NO2S2 — CID 54436088

IUPAC2-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid
SMILESO=C(O)C(S)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C17H11Cl2NO2S2/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,(H,21,22)
InChIKeyWKUPXDIDZUYSHD-UHFFFAOYSA-N
MW396.32 g/mol
LogP5.84
Rot. Bonds4

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

2-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid (PubChem CID 54436088) has the molecular formula C17H11Cl2NO2S2 and a molecular weight of 396.32 g/mol. Its IUPAC name is 2-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid.

Molecular Properties

Compound Name2-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid
PubChem CID54436088
Molecular FormulaC17H11Cl2NO2S2
Molecular Weight396.32 g/mol
Exact Mass394.96
IUPAC Name2-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid
SMILESO=C(O)C(S)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C17H11Cl2NO2S2/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,(H,21,22)
InChIKeyWKUPXDIDZUYSHD-UHFFFAOYSA-N
XLogP5.84
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.32
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid
CID 152780654
2-[[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 21408439
2-bromo-4,5-bis(4-chlorophenyl)-1,3-thiazole
CID 21409105
4-[2-chloro-5-(4-chlorophenyl)-1,3-thiazol-4-yl]phenol
CID 21409060
4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-amine
CID 2806452
4-(4-chlorophenyl)-1,3-thiazole-2,5-dicarboxylic acid
CID 118611364
2-[[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 21408453
2-(4,5-diphenyl-1,3-thiazol-2-yl)-2-sulfanylacetaldehyde
CID 88826355
2-[[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid
CID 21408730
4,5-bis(4-chlorophenyl)-2-methylsulfanyl-1,3-thiazole
CID 13209660
4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-amine;hydrate;hydrobromide
CID 134095812
4-chloro-N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide
CID 2832302

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid?
The IUPAC name of 2-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid (CID 54436088) is 2-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid.
What is the SMILES notation for 2-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid?
The canonical SMILES for 2-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid is O=C(O)C(S)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1.
What is the InChIKey of 2-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid?
The InChIKey is WKUPXDIDZUYSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO2S2/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,(H,21,22).
What are the key properties of 2-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid?
2-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid has a molecular weight of 396.32 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid is sourced from PubChem (CID 54436088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).