4-[2-(5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)cyclopropyl]benzoic acid

C16H13N3O2S — CID 171784380

IUPAC4-[2-(5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)cyclopropyl]benzoic acid
SMILESCc1nc(C2CC2c2ccc(C(=O)O)cc2)c2ncsc2n1
InChIInChI=1S/C16H13N3O2S/c1-8-18-13(14-15(19-8)22-7-17-14)12-6-11(12)9-2-4-10(5-3-9)16(20)21/h2-5,7,11-12H,6H2,1H3,(H,20,21)
InChIKeyUSNDZFTZRYFDGD-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.36
Rot. Bonds3

About 4-[2-(5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)cyclopropyl]benzoic acid

4-[2-(5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)cyclopropyl]benzoic acid (PubChem CID 171784380) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 4-[2-(5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)cyclopropyl]benzoic acid
PubChem CID171784380
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name4-[2-(5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)cyclopropyl]benzoic acid
SMILESCc1nc(C2CC2c2ccc(C(=O)O)cc2)c2ncsc2n1
InChIInChI=1S/C16H13N3O2S/c1-8-18-13(14-15(19-8)22-7-17-14)12-6-11(12)9-2-4-10(5-3-9)16(20)21/h2-5,7,11-12H,6H2,1H3,(H,20,21)
InChIKeyUSNDZFTZRYFDGD-UHFFFAOYSA-N
XLogP3.36
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)cyclopropyl]benzoic acid?
The IUPAC name of 4-[2-(5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)cyclopropyl]benzoic acid (CID 171784380) is 4-[2-(5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[2-(5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)cyclopropyl]benzoic acid?
The canonical SMILES for 4-[2-(5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)cyclopropyl]benzoic acid is Cc1nc(C2CC2c2ccc(C(=O)O)cc2)c2ncsc2n1.
What is the InChIKey of 4-[2-(5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)cyclopropyl]benzoic acid?
The InChIKey is USNDZFTZRYFDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-8-18-13(14-15(19-8)22-7-17-14)12-6-11(12)9-2-4-10(5-3-9)16(20)21/h2-5,7,11-12H,6H2,1H3,(H,20,21).
What are the key properties of 4-[2-(5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)cyclopropyl]benzoic acid?
4-[2-(5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)cyclopropyl]benzoic acid has a molecular weight of 311.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)cyclopropyl]benzoic acid is sourced from PubChem (CID 171784380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).