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

C16H17NO3S — CID 176654947

IUPAC2-[4-(cyclopropylmethoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2ccc(OCC3CC3)cc2)sc1C(=O)O
InChIInChI=1S/C16H17NO3S/c1-2-13-14(16(18)19)21-15(17-13)11-5-7-12(8-6-11)20-9-10-3-4-10/h5-8,10H,2-4,9H2,1H3,(H,18,19)
InChIKeyFDPNQPCICHNUDN-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.86
Rot. Bonds6

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

2-[4-(cyclopropylmethoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid (PubChem CID 176654947) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(cyclopropylmethoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
PubChem CID176654947
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name2-[4-(cyclopropylmethoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2ccc(OCC3CC3)cc2)sc1C(=O)O
InChIInChI=1S/C16H17NO3S/c1-2-13-14(16(18)19)21-15(17-13)11-5-7-12(8-6-11)20-9-10-3-4-10/h5-8,10H,2-4,9H2,1H3,(H,18,19)
InChIKeyFDPNQPCICHNUDN-UHFFFAOYSA-N
XLogP3.86
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.86
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]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-(cyclopropylmethoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid (CID 176654947) is 2-[4-(cyclopropylmethoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(cyclopropylmethoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(cyclopropylmethoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid is CCc1nc(-c2ccc(OCC3CC3)cc2)sc1C(=O)O.
What is the InChIKey of 2-[4-(cyclopropylmethoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is FDPNQPCICHNUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-2-13-14(16(18)19)21-15(17-13)11-5-7-12(8-6-11)20-9-10-3-4-10/h5-8,10H,2-4,9H2,1H3,(H,18,19).
What are the key properties of 2-[4-(cyclopropylmethoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
2-[4-(cyclopropylmethoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 176654947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).