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

C18H13Cl2NO2S2 — CID 21408439

IUPAC2-[[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1)C(=O)O
InChIInChI=1S/C18H13Cl2NO2S2/c1-10(17(22)23)24-18-21-15(11-2-6-13(19)7-3-11)16(25-18)12-4-8-14(20)9-5-12/h2-10H,1H3,(H,22,23)
InChIKeyRDLFFQVGKIJSRD-UHFFFAOYSA-N
MW410.35 g/mol
LogP6.35
Rot. Bonds5

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

2-[[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 21408439) has the molecular formula C18H13Cl2NO2S2 and a molecular weight of 410.35 g/mol. Its IUPAC name is 2-[[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoic acid
PubChem CID21408439
Molecular FormulaC18H13Cl2NO2S2
Molecular Weight410.35 g/mol
Exact Mass408.98
IUPAC Name2-[[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1)C(=O)O
InChIInChI=1S/C18H13Cl2NO2S2/c1-10(17(22)23)24-18-21-15(11-2-6-13(19)7-3-11)16(25-18)12-4-8-14(20)9-5-12/h2-10H,1H3,(H,22,23)
InChIKeyRDLFFQVGKIJSRD-UHFFFAOYSA-N
XLogP6.35
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.35
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-bis(4-chlorophenyl)-2-methylsulfanyl-1,3-thiazole
CID 13209660
2-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid
CID 54436088
2-[[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 21408453
2-[[4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid
CID 21408440
2-[[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid
CID 21408730
2-[5-(4-aminophenyl)-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid
CID 152780654
2-[[4-(4-chlorophenyl)-5-(4-hydroxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 11474322
2-bromo-4,5-bis(4-chlorophenyl)-1,3-thiazole
CID 21409105
2-[[4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 21409096
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoic acid (CID 21408439) is 2-[[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoic acid is CC(Sc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1)C(=O)O.
What is the InChIKey of 2-[[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is RDLFFQVGKIJSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO2S2/c1-10(17(22)23)24-18-21-15(11-2-6-13(19)7-3-11)16(25-18)12-4-8-14(20)9-5-12/h2-10H,1H3,(H,22,23).
What are the key properties of 2-[[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
2-[[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 410.35 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 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]sulfanyl]propanoic acid is sourced from PubChem (CID 21408439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).