2-[4-(4-carboxy-1,2-thiazol-5-yl)pyrimidin-2-yl]-5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid

C19H9N5O4S2 — CID 168950772

IUPAC2-[4-(4-carboxy-1,2-thiazol-5-yl)pyrimidin-2-yl]-5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid
SMILESN#Cc1ccc(-c2sc(-c3nccc(-c4sncc4C(=O)O)n3)nc2C(=O)O)cc1
InChIInChI=1S/C19H9N5O4S2/c20-7-9-1-3-10(4-2-9)14-13(19(27)28)24-17(29-14)16-21-6-5-12(23-16)15-11(18(25)26)8-22-30-15/h1-6,8H,(H,25,26)(H,27,28)
InChIKeyZGSJSQQFBCRHRF-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.66
Rot. Bonds5

About 2-[4-(4-carboxy-1,2-thiazol-5-yl)pyrimidin-2-yl]-5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid

2-[4-(4-carboxy-1,2-thiazol-5-yl)pyrimidin-2-yl]-5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 168950772) has the molecular formula C19H9N5O4S2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 2-[4-(4-carboxy-1,2-thiazol-5-yl)pyrimidin-2-yl]-5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-carboxy-1,2-thiazol-5-yl)pyrimidin-2-yl]-5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid
PubChem CID168950772
Molecular FormulaC19H9N5O4S2
Molecular Weight435.45 g/mol
Exact Mass435.01
IUPAC Name2-[4-(4-carboxy-1,2-thiazol-5-yl)pyrimidin-2-yl]-5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid
SMILESN#Cc1ccc(-c2sc(-c3nccc(-c4sncc4C(=O)O)n3)nc2C(=O)O)cc1
InChIInChI=1S/C19H9N5O4S2/c20-7-9-1-3-10(4-2-9)14-13(19(27)28)24-17(29-14)16-21-6-5-12(23-16)15-11(18(25)26)8-22-30-15/h1-6,8H,(H,25,26)(H,27,28)
InChIKeyZGSJSQQFBCRHRF-UHFFFAOYSA-N
XLogP3.66
TPSA149.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-carboxy-1,2-thiazol-5-yl)pyrimidin-2-yl]-5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-(4-carboxy-1,2-thiazol-5-yl)pyrimidin-2-yl]-5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid (CID 168950772) is 2-[4-(4-carboxy-1,2-thiazol-5-yl)pyrimidin-2-yl]-5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-(4-carboxy-1,2-thiazol-5-yl)pyrimidin-2-yl]-5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-(4-carboxy-1,2-thiazol-5-yl)pyrimidin-2-yl]-5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid is N#Cc1ccc(-c2sc(-c3nccc(-c4sncc4C(=O)O)n3)nc2C(=O)O)cc1.
What is the InChIKey of 2-[4-(4-carboxy-1,2-thiazol-5-yl)pyrimidin-2-yl]-5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZGSJSQQFBCRHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9N5O4S2/c20-7-9-1-3-10(4-2-9)14-13(19(27)28)24-17(29-14)16-21-6-5-12(23-16)15-11(18(25)26)8-22-30-15/h1-6,8H,(H,25,26)(H,27,28).
What are the key properties of 2-[4-(4-carboxy-1,2-thiazol-5-yl)pyrimidin-2-yl]-5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid?
2-[4-(4-carboxy-1,2-thiazol-5-yl)pyrimidin-2-yl]-5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 435.45 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-carboxy-1,2-thiazol-5-yl)pyrimidin-2-yl]-5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 168950772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).