4-[2-(butan-2-ylsulfanylmethyl)-1,3-thiazol-4-yl]benzoic acid

C15H17NO2S2 — CID 65140990

IUPAC4-[2-(butan-2-ylsulfanylmethyl)-1,3-thiazol-4-yl]benzoic acid
SMILESCCC(C)SCc1nc(-c2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C15H17NO2S2/c1-3-10(2)19-9-14-16-13(8-20-14)11-4-6-12(7-5-11)15(17)18/h4-8,10H,3,9H2,1-2H3,(H,17,18)
InChIKeyJEUNMGLQFUSVCE-UHFFFAOYSA-N
MW307.44 g/mol
LogP4.54
Rot. Bonds6

About 4-[2-(butan-2-ylsulfanylmethyl)-1,3-thiazol-4-yl]benzoic acid

4-[2-(butan-2-ylsulfanylmethyl)-1,3-thiazol-4-yl]benzoic acid (PubChem CID 65140990) has the molecular formula C15H17NO2S2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 4-[2-(butan-2-ylsulfanylmethyl)-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(butan-2-ylsulfanylmethyl)-1,3-thiazol-4-yl]benzoic acid
PubChem CID65140990
Molecular FormulaC15H17NO2S2
Molecular Weight307.44 g/mol
Exact Mass307.07
IUPAC Name4-[2-(butan-2-ylsulfanylmethyl)-1,3-thiazol-4-yl]benzoic acid
SMILESCCC(C)SCc1nc(-c2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C15H17NO2S2/c1-3-10(2)19-9-14-16-13(8-20-14)11-4-6-12(7-5-11)15(17)18/h4-8,10H,3,9H2,1-2H3,(H,17,18)
InChIKeyJEUNMGLQFUSVCE-UHFFFAOYSA-N
XLogP4.54
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid
CID 58256826
4-[2-(2-methoxyethyl)-1,3-thiazol-4-yl]benzoic acid
CID 63152487
4-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]benzoic acid
CID 59807342
4-[2-(cyclopentylmethyl)-1,3-thiazol-4-yl]benzoic acid
CID 58256814
4-[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-4-yl]benzoic acid
CID 58256969
2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid
CID 20983920
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid
CID 20983916
4-[2-(1-methoxybutyl)-1,3-thiazol-4-yl]benzoic acid
CID 116732286
4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid
CID 58655576
4-[2-(oxolan-3-ylmethyl)-1,3-thiazol-4-yl]benzoic acid
CID 103988069
2-[4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-yl]acetic acid
CID 4264597
4-(2-hydrazinyl-1,3-thiazol-4-yl)benzoic acid
CID 7174481

Frequently Asked Questions

What is the IUPAC name of 4-[2-(butan-2-ylsulfanylmethyl)-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 4-[2-(butan-2-ylsulfanylmethyl)-1,3-thiazol-4-yl]benzoic acid (CID 65140990) is 4-[2-(butan-2-ylsulfanylmethyl)-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-(butan-2-ylsulfanylmethyl)-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[2-(butan-2-ylsulfanylmethyl)-1,3-thiazol-4-yl]benzoic acid is CCC(C)SCc1nc(-c2ccc(C(=O)O)cc2)cs1.
What is the InChIKey of 4-[2-(butan-2-ylsulfanylmethyl)-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is JEUNMGLQFUSVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S2/c1-3-10(2)19-9-14-16-13(8-20-14)11-4-6-12(7-5-11)15(17)18/h4-8,10H,3,9H2,1-2H3,(H,17,18).
What are the key properties of 4-[2-(butan-2-ylsulfanylmethyl)-1,3-thiazol-4-yl]benzoic acid?
4-[2-(butan-2-ylsulfanylmethyl)-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 307.44 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butan-2-ylsulfanylmethyl)-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 65140990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).