2-carboxy-5-[[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenolate

C16H12N3O4S- — CID 135765952

IUPAC2-carboxy-5-[[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenolate
SMILESCn1cccc1/C=C1/S/C(=N/c2ccc(C(=O)O)c([O-])c2)NC1=O
InChIInChI=1S/C16H13N3O4S/c1-19-6-2-3-10(19)8-13-14(21)18-16(24-13)17-9-4-5-11(15(22)23)12(20)7-9/h2-8,20H,1H3,(H,22,23)(H,17,18,21)/p-1/b13-8+
InChIKeyKFSMYTZDCASARK-MDWZMJQESA-M
MW342.36 g/mol
LogP1.69
Rot. Bonds3

About 2-carboxy-5-[[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenolate

2-carboxy-5-[[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenolate (PubChem CID 135765952) has the molecular formula C16H12N3O4S- and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-carboxy-5-[[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenolate.

Molecular Properties

Compound Name2-carboxy-5-[[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenolate
PubChem CID135765952
Molecular FormulaC16H12N3O4S-
Molecular Weight342.36 g/mol
Exact Mass342.06
IUPAC Name2-carboxy-5-[[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenolate
SMILESCn1cccc1/C=C1/S/C(=N/c2ccc(C(=O)O)c([O-])c2)NC1=O
InChIInChI=1S/C16H13N3O4S/c1-19-6-2-3-10(19)8-13-14(21)18-16(24-13)17-9-4-5-11(15(22)23)12(20)7-9/h2-8,20H,1H3,(H,22,23)(H,17,18,21)/p-1/b13-8+
InChIKeyKFSMYTZDCASARK-MDWZMJQESA-M
XLogP1.69
TPSA106.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2-hydroxy-4-[[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135938581
(5E)-2-(3,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135444302
2-(4-bromophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135463852
(5E)-2-(2-fluorophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135529226
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135628212
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 137173179
(5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137047395
2-hydroxy-5-[[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948482
2-hydroxy-4-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135959422
3-[[(5Z)-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27408680
5-[[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 135948491
(5Z)-2-(3,4-dichlorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 137139630

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-5-[[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenolate?
The IUPAC name of 2-carboxy-5-[[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenolate (CID 135765952) is 2-carboxy-5-[[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenolate.
What is the SMILES notation for 2-carboxy-5-[[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenolate?
The canonical SMILES for 2-carboxy-5-[[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenolate is Cn1cccc1/C=C1/S/C(=N/c2ccc(C(=O)O)c([O-])c2)NC1=O.
What is the InChIKey of 2-carboxy-5-[[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenolate?
The InChIKey is KFSMYTZDCASARK-MDWZMJQESA-M. The full InChI is InChI=1S/C16H13N3O4S/c1-19-6-2-3-10(19)8-13-14(21)18-16(24-13)17-9-4-5-11(15(22)23)12(20)7-9/h2-8,20H,1H3,(H,22,23)(H,17,18,21)/p-1/b13-8+.
What are the key properties of 2-carboxy-5-[[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenolate?
2-carboxy-5-[[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenolate has a molecular weight of 342.36 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-5-[[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenolate is sourced from PubChem (CID 135765952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).