3-[3-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C19H17N3O4S — CID 1227509

IUPAC3-[3-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCC(=O)NC1=NC(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)O)c3)c2C)S1
InChIInChI=1S/C19H17N3O4S/c1-10-7-14(9-16-17(24)21-19(27-16)20-12(3)23)11(2)22(10)15-6-4-5-13(8-15)18(25)26/h4-9H,1-3H3,(H,25,26)(H,20,21,23,24)/b16-9-
InChIKeyUNSGQWFLWHHHQO-SXGWCWSVSA-N
MW383.43 g/mol
LogP2.90
Rot. Bonds3

About 3-[3-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

3-[3-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 1227509) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 3-[3-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
PubChem CID1227509
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name3-[3-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCC(=O)NC1=NC(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)O)c3)c2C)S1
InChIInChI=1S/C19H17N3O4S/c1-10-7-14(9-16-17(24)21-19(27-16)20-12(3)23)11(2)22(10)15-6-4-5-13(8-15)18(25)26/h4-9H,1-3H3,(H,25,26)(H,20,21,23,24)/b16-9-
InChIKeyUNSGQWFLWHHHQO-SXGWCWSVSA-N
XLogP2.90
TPSA100.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 213329
3-{2,5-dimethyl-3-[(3-{2-[(4-methylphenyl)amino]-2-oxoethyl}-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrrol-1-yl}benzoic acid
CID 2286360
3-{2-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrrol-1-yl}benzoic acid
CID 1987704
3-[2-({2,4-dioxo-3-[2-oxo-2-(3-toluidino)ethyl]-1,3-thiazolidin-5-ylidene}methyl)-1H-pyrrol-1-yl]benzoic acid
CID 11839276
(Z)-3-((5-((1,2-dimethyl-1H-indol-3-yl)methylene)-4-oxo-4,5-dihydrothiazol-2-yl)amino)benzoic acid
CID 135417104
3-[2-({2-[(2-methylphenyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene}methyl)-1H-pyrrol-1-yl]benzoic acid
CID 135460534
4-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 1899637
5-(acetylamino)-2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 776838
3-{2,5-dimethyl-3-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrrol-1-yl}benzoic acid
CID 1338242
methyl 3-{3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate
CID 5766744
3-{2-[(Z)-{(2E)-2-[(3,4-dimethylphenyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene}methyl]-1H-pyrrol-1-yl}benzoic acid
CID 135587623
3-(2-{[(5E)-3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}-1H-pyrrol-1-yl)benzoic acid
CID 1987702

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[3-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 1227509) is 3-[3-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is CC(=O)NC1=NC(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)O)c3)c2C)S1.
What is the InChIKey of 3-[3-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The InChIKey is UNSGQWFLWHHHQO-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-10-7-14(9-16-17(24)21-19(27-16)20-12(3)23)11(2)22(10)15-6-4-5-13(8-15)18(25)26/h4-9H,1-3H3,(H,25,26)(H,20,21,23,24)/b16-9-.
What are the key properties of 3-[3-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
3-[3-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 383.43 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 1227509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).