2-tert-butyl-4-naphthalen-2-yl-1,3-thiazole-5-carboxylic acid

C18H17NO2S — CID 69475453

IUPAC2-tert-butyl-4-naphthalen-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(-c2ccc3ccccc3c2)c(C(=O)O)s1
InChIInChI=1S/C18H17NO2S/c1-18(2,3)17-19-14(15(22-17)16(20)21)13-9-8-11-6-4-5-7-12(11)10-13/h4-10H,1-3H3,(H,20,21)
InChIKeyHONZZYHZGOJFQH-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.96
Rot. Bonds2

About 2-tert-butyl-4-naphthalen-2-yl-1,3-thiazole-5-carboxylic acid

2-tert-butyl-4-naphthalen-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 69475453) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-tert-butyl-4-naphthalen-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-naphthalen-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID69475453
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name2-tert-butyl-4-naphthalen-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(-c2ccc3ccccc3c2)c(C(=O)O)s1
InChIInChI=1S/C18H17NO2S/c1-18(2,3)17-19-14(15(22-17)16(20)21)13-9-8-11-6-4-5-7-12(11)10-13/h4-10H,1-3H3,(H,20,21)
InChIKeyHONZZYHZGOJFQH-UHFFFAOYSA-N
XLogP4.96
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-naphthalen-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-naphthalen-2-yl-1,3-thiazole-5-carboxylic acid (CID 69475453) is 2-tert-butyl-4-naphthalen-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-naphthalen-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-naphthalen-2-yl-1,3-thiazole-5-carboxylic acid is CC(C)(C)c1nc(-c2ccc3ccccc3c2)c(C(=O)O)s1.
What is the InChIKey of 2-tert-butyl-4-naphthalen-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is HONZZYHZGOJFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-18(2,3)17-19-14(15(22-17)16(20)21)13-9-8-11-6-4-5-7-12(11)10-13/h4-10H,1-3H3,(H,20,21).
What are the key properties of 2-tert-butyl-4-naphthalen-2-yl-1,3-thiazole-5-carboxylic acid?
2-tert-butyl-4-naphthalen-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 311.41 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-naphthalen-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 69475453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).