3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid

C18H16N2O3S — CID 51115526

IUPAC3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid
SMILESCC(=O)c1c(C)[nH]c(-c2csc(-c3cccc(C(=O)O)c3)n2)c1C
InChIInChI=1S/C18H16N2O3S/c1-9-15(11(3)21)10(2)19-16(9)14-8-24-17(20-14)12-5-4-6-13(7-12)18(22)23/h4-8,19H,1-3H3,(H,22,23)
InChIKeyMJZAEPAGNOCFCD-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.32
Rot. Bonds4

About 3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid

3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 51115526) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID51115526
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid
SMILESCC(=O)c1c(C)[nH]c(-c2csc(-c3cccc(C(=O)O)c3)n2)c1C
InChIInChI=1S/C18H16N2O3S/c1-9-15(11(3)21)10(2)19-16(9)14-8-24-17(20-14)12-5-4-6-13(7-12)18(22)23/h4-8,19H,1-3H3,(H,22,23)
InChIKeyMJZAEPAGNOCFCD-UHFFFAOYSA-N
XLogP4.32
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid (CID 51115526) is 3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid is CC(=O)c1c(C)[nH]c(-c2csc(-c3cccc(C(=O)O)c3)n2)c1C.
What is the InChIKey of 3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is MJZAEPAGNOCFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-9-15(11(3)21)10(2)19-16(9)14-8-24-17(20-14)12-5-4-6-13(7-12)18(22)23/h4-8,19H,1-3H3,(H,22,23).
What are the key properties of 3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid?
3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 340.40 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 51115526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).