3-[2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

C22H17N3O3S — CID 135460534

IUPAC3-[2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCc1ccccc1/N=C1\NC(=O)/C(=C/c2cccn2-c2cccc(C(=O)O)c2)S1
InChIInChI=1S/C22H17N3O3S/c1-14-6-2-3-10-18(14)23-22-24-20(26)19(29-22)13-17-9-5-11-25(17)16-8-4-7-15(12-16)21(27)28/h2-13H,1H3,(H,27,28)(H,23,24,26)/b19-13-
InChIKeyMPTCEOZNPASCDH-UYRXBGFRSA-N
MW403.46 g/mol
LogP4.38
Rot. Bonds4

About 3-[2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

3-[2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 135460534) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-[2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
PubChem CID135460534
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name3-[2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCc1ccccc1/N=C1\NC(=O)/C(=C/c2cccn2-c2cccc(C(=O)O)c2)S1
InChIInChI=1S/C22H17N3O3S/c1-14-6-2-3-10-18(14)23-22-24-20(26)19(29-22)13-17-9-5-11-25(17)16-8-4-7-15(12-16)21(27)28/h2-13H,1H3,(H,27,28)(H,23,24,26)/b19-13-
InChIKeyMPTCEOZNPASCDH-UYRXBGFRSA-N
XLogP4.38
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (CID 135460534) is 3-[2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is Cc1ccccc1/N=C1\NC(=O)/C(=C/c2cccn2-c2cccc(C(=O)O)c2)S1.
What is the InChIKey of 3-[2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is MPTCEOZNPASCDH-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H17N3O3S/c1-14-6-2-3-10-18(14)23-22-24-20(26)19(29-22)13-17-9-5-11-25(17)16-8-4-7-15(12-16)21(27)28/h2-13H,1H3,(H,27,28)(H,23,24,26)/b19-13-.
What are the key properties of 3-[2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
3-[2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 403.46 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 135460534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).