2-[4-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-5-yl)-1,3-thiazol-5-yl]acetic acid

C14H10ClN3O2S3 — CID 59384577

IUPAC2-[4-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-5-yl)-1,3-thiazol-5-yl]acetic acid
SMILESCSc1ncc(-c2nc(-c3ccc(Cl)s3)c(CC(=O)O)s2)cn1
InChIInChI=1S/C14H10ClN3O2S3/c1-21-14-16-5-7(6-17-14)13-18-12(8-2-3-10(15)22-8)9(23-13)4-11(19)20/h2-3,5-6H,4H2,1H3,(H,19,20)
InChIKeyPVHYKWIIPCMKHT-UHFFFAOYSA-N
MW383.91 g/mol
LogP4.33
Rot. Bonds5

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

2-[4-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-5-yl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 59384577) has the molecular formula C14H10ClN3O2S3 and a molecular weight of 383.91 g/mol. Its IUPAC name is 2-[4-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-5-yl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-5-yl)-1,3-thiazol-5-yl]acetic acid
PubChem CID59384577
Molecular FormulaC14H10ClN3O2S3
Molecular Weight383.91 g/mol
Exact Mass382.96
IUPAC Name2-[4-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-5-yl)-1,3-thiazol-5-yl]acetic acid
SMILESCSc1ncc(-c2nc(-c3ccc(Cl)s3)c(CC(=O)O)s2)cn1
InChIInChI=1S/C14H10ClN3O2S3/c1-21-14-16-5-7(6-17-14)13-18-12(8-2-3-10(15)22-8)9(23-13)4-11(19)20/h2-3,5-6H,4H2,1H3,(H,19,20)
InChIKeyPVHYKWIIPCMKHT-UHFFFAOYSA-N
XLogP4.33
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.91
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-5-yl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-5-yl)-1,3-thiazol-5-yl]acetic acid (CID 59384577) is 2-[4-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-5-yl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-5-yl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-5-yl)-1,3-thiazol-5-yl]acetic acid is CSc1ncc(-c2nc(-c3ccc(Cl)s3)c(CC(=O)O)s2)cn1.
What is the InChIKey of 2-[4-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-5-yl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is PVHYKWIIPCMKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2S3/c1-21-14-16-5-7(6-17-14)13-18-12(8-2-3-10(15)22-8)9(23-13)4-11(19)20/h2-3,5-6H,4H2,1H3,(H,19,20).
What are the key properties of 2-[4-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-5-yl)-1,3-thiazol-5-yl]acetic acid?
2-[4-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-5-yl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 383.91 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-5-yl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 59384577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).