2-[4-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid

C16H12N2O3S2 — CID 18839166

IUPAC2-[4-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2C(=O)/C(=C\c3ccc[nH]3)SC2=S)cc1
InChIInChI=1S/C16H12N2O3S2/c19-14(20)8-10-3-5-12(6-4-10)18-15(21)13(23-16(18)22)9-11-2-1-7-17-11/h1-7,9,17H,8H2,(H,19,20)/b13-9+
InChIKeyZCOBJJWITKZCHI-UKTHLTGXSA-N
MW344.42 g/mol
LogP3.05
Rot. Bonds4

About 2-[4-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid

2-[4-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid (PubChem CID 18839166) has the molecular formula C16H12N2O3S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-[4-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
PubChem CID18839166
Molecular FormulaC16H12N2O3S2
Molecular Weight344.42 g/mol
Exact Mass344.03
IUPAC Name2-[4-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2C(=O)/C(=C\c3ccc[nH]3)SC2=S)cc1
InChIInChI=1S/C16H12N2O3S2/c19-14(20)8-10-3-5-12(6-4-10)18-15(21)13(23-16(18)22)9-11-2-1-7-17-11/h1-7,9,17H,8H2,(H,19,20)/b13-9+
InChIKeyZCOBJJWITKZCHI-UKTHLTGXSA-N
XLogP3.05
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
CID 27408511
2-[4-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
CID 18839190
2-[4-[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
CID 18839138
(5E)-3-(4-bromo-3-chlorophenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348519
(2S)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 7657196
2-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 18841116
2-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]phenyl]acetate
CID 7172431
2-[4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
CID 18839146
(5Z)-3-naphthalen-1-yl-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126332786
(5E)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2288120
(2S)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 7657165
4-methyl-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 43826304

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid (CID 18839166) is 2-[4-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid is O=C(O)Cc1ccc(N2C(=O)/C(=C\c3ccc[nH]3)SC2=S)cc1.
What is the InChIKey of 2-[4-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid?
The InChIKey is ZCOBJJWITKZCHI-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H12N2O3S2/c19-14(20)8-10-3-5-12(6-4-10)18-15(21)13(23-16(18)22)9-11-2-1-7-17-11/h1-7,9,17H,8H2,(H,19,20)/b13-9+.
What are the key properties of 2-[4-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid?
2-[4-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid has a molecular weight of 344.42 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid is sourced from PubChem (CID 18839166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).