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

C18H14ClNO2S3 — CID 21408440

IUPAC2-[[4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid
SMILESCSc1ccc(-c2sc(SCC(=O)O)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H14ClNO2S3/c1-23-14-8-4-12(5-9-14)17-16(11-2-6-13(19)7-3-11)20-18(25-17)24-10-15(21)22/h2-9H,10H2,1H3,(H,21,22)
InChIKeyQTHQOMYYXRALMX-UHFFFAOYSA-N
MW407.97 g/mol
LogP6.03
Rot. Bonds6

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

2-[[4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid (PubChem CID 21408440) has the molecular formula C18H14ClNO2S3 and a molecular weight of 407.97 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid
PubChem CID21408440
Molecular FormulaC18H14ClNO2S3
Molecular Weight407.97 g/mol
Exact Mass406.99
IUPAC Name2-[[4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid
SMILESCSc1ccc(-c2sc(SCC(=O)O)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H14ClNO2S3/c1-23-14-8-4-12(5-9-14)17-16(11-2-6-13(19)7-3-11)20-18(25-17)24-10-15(21)22/h2-9H,10H2,1H3,(H,21,22)
InChIKeyQTHQOMYYXRALMX-UHFFFAOYSA-N
XLogP6.03
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.97
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid (CID 21408440) is 2-[[4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid is CSc1ccc(-c2sc(SCC(=O)O)nc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is QTHQOMYYXRALMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO2S3/c1-23-14-8-4-12(5-9-14)17-16(11-2-6-13(19)7-3-11)20-18(25-17)24-10-15(21)22/h2-9H,10H2,1H3,(H,21,22).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid?
2-[[4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 407.97 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 21408440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).