4-[hydroxy-[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid

C18H15NO3S — CID 58127709

IUPAC4-[hydroxy-[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
SMILESCc1cccc(-c2csc(C(O)c3ccc(C(=O)O)cc3)n2)c1
InChIInChI=1S/C18H15NO3S/c1-11-3-2-4-14(9-11)15-10-23-17(19-15)16(20)12-5-7-13(8-6-12)18(21)22/h2-10,16,20H,1H3,(H,21,22)
InChIKeyHKUUCFGHJYUUAN-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.90
Rot. Bonds4

About 4-[hydroxy-[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid

4-[hydroxy-[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid (PubChem CID 58127709) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-[hydroxy-[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[hydroxy-[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
PubChem CID58127709
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name4-[hydroxy-[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
SMILESCc1cccc(-c2csc(C(O)c3ccc(C(=O)O)cc3)n2)c1
InChIInChI=1S/C18H15NO3S/c1-11-3-2-4-14(9-11)15-10-23-17(19-15)16(20)12-5-7-13(8-6-12)18(21)22/h2-10,16,20H,1H3,(H,21,22)
InChIKeyHKUUCFGHJYUUAN-UHFFFAOYSA-N
XLogP3.90
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid
CID 66939544
3-[2-[(3,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzoic acid
CID 46948691
4-[3-(3-bromophenyl)-1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propyl]benzoic acid
CID 58127818
3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid
CID 55165398
2-amino-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]ethanol
CID 116966783
(3,4-difluorophenyl)-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methanol
CID 46943701
3-[2-(1-methoxy-2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid
CID 116732299
4-[[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid
CID 83967623
4-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid
CID 71457823
4-[3-(3-bromophenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]benzoic acid
CID 66939543
(4-methyl-1,3-thiazol-2-yl)-phenylmethanol
CID 55201426
ethane;2-methyl-4-(3-methylphenyl)-1,3-thiazole
CID 142374611

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[hydroxy-[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid (CID 58127709) is 4-[hydroxy-[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[hydroxy-[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[hydroxy-[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid is Cc1cccc(-c2csc(C(O)c3ccc(C(=O)O)cc3)n2)c1.
What is the InChIKey of 4-[hydroxy-[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
The InChIKey is HKUUCFGHJYUUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-11-3-2-4-14(9-11)15-10-23-17(19-15)16(20)12-5-7-13(8-6-12)18(21)22/h2-10,16,20H,1H3,(H,21,22).
What are the key properties of 4-[hydroxy-[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid?
4-[hydroxy-[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid has a molecular weight of 325.39 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 58127709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).