2-[4-(cyclopropylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid

C14H13NO3S — CID 176654954

IUPAC2-[4-(cyclopropylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccc(OCC3CC3)cc2)s1
InChIInChI=1S/C14H13NO3S/c16-14(17)12-7-15-13(19-12)10-3-5-11(6-4-10)18-8-9-1-2-9/h3-7,9H,1-2,8H2,(H,16,17)
InChIKeyYGHWFCIAOWFSLQ-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.30
Rot. Bonds5

About 2-[4-(cyclopropylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid

2-[4-(cyclopropylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 176654954) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(cyclopropylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID176654954
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name2-[4-(cyclopropylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccc(OCC3CC3)cc2)s1
InChIInChI=1S/C14H13NO3S/c16-14(17)12-7-15-13(19-12)10-3-5-11(6-4-10)18-8-9-1-2-9/h3-7,9H,1-2,8H2,(H,16,17)
InChIKeyYGHWFCIAOWFSLQ-UHFFFAOYSA-N
XLogP3.30
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-(cyclopropylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid (CID 176654954) is 2-[4-(cyclopropylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(cyclopropylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(cyclopropylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(-c2ccc(OCC3CC3)cc2)s1.
What is the InChIKey of 2-[4-(cyclopropylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is YGHWFCIAOWFSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c16-14(17)12-7-15-13(19-12)10-3-5-11(6-4-10)18-8-9-1-2-9/h3-7,9H,1-2,8H2,(H,16,17).
What are the key properties of 2-[4-(cyclopropylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid?
2-[4-(cyclopropylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 176654954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).