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

C18H14ClNO2S2 — CID 46229990

IUPAC2-[4-(4-chlorophenyl)-2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(CSc2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClNO2S2/c19-13-8-6-12(7-9-13)18-15(10-17(21)22)24-16(20-18)11-23-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,21,22)
InChIKeyZBOIMDMDEHZBPR-UHFFFAOYSA-N
MW375.90 g/mol
LogP5.38
Rot. Bonds6

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

2-[4-(4-chlorophenyl)-2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 46229990) has the molecular formula C18H14ClNO2S2 and a molecular weight of 375.90 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID46229990
Molecular FormulaC18H14ClNO2S2
Molecular Weight375.90 g/mol
Exact Mass375.02
IUPAC Name2-[4-(4-chlorophenyl)-2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(CSc2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClNO2S2/c19-13-8-6-12(7-9-13)18-15(10-17(21)22)24-16(20-18)11-23-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,21,22)
InChIKeyZBOIMDMDEHZBPR-UHFFFAOYSA-N
XLogP5.38
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.90
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]acetic acid (CID 46229990) is 2-[4-(4-chlorophenyl)-2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(CSc2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is ZBOIMDMDEHZBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO2S2/c19-13-8-6-12(7-9-13)18-15(10-17(21)22)24-16(20-18)11-23-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,21,22).
What are the key properties of 2-[4-(4-chlorophenyl)-2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-chlorophenyl)-2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 375.90 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46229990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).