4-[(Z)-[3-(6-methoxy-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C18H19NO5S2 — CID 19195847

IUPAC4-[(Z)-[3-(6-methoxy-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCOC(=O)CCCCCN1C(=O)/C(=C/c2ccc(C(=O)O)cc2)SC1=S
InChIInChI=1S/C18H19NO5S2/c1-24-15(20)5-3-2-4-10-19-16(21)14(26-18(19)25)11-12-6-8-13(9-7-12)17(22)23/h6-9,11H,2-5,10H2,1H3,(H,22,23)/b14-11-
InChIKeyOJUFQGGWVBPPSZ-KAMYIIQDSA-N
MW393.49 g/mol
LogP3.32
Rot. Bonds8

About 4-[(Z)-[3-(6-methoxy-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

4-[(Z)-[3-(6-methoxy-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 19195847) has the molecular formula C18H19NO5S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-[(Z)-[3-(6-methoxy-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[3-(6-methoxy-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID19195847
Molecular FormulaC18H19NO5S2
Molecular Weight393.49 g/mol
Exact Mass393.07
IUPAC Name4-[(Z)-[3-(6-methoxy-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCOC(=O)CCCCCN1C(=O)/C(=C/c2ccc(C(=O)O)cc2)SC1=S
InChIInChI=1S/C18H19NO5S2/c1-24-15(20)5-3-2-4-10-19-16(21)14(26-18(19)25)11-12-6-8-13(9-7-12)17(22)23/h6-9,11H,2-5,10H2,1H3,(H,22,23)/b14-11-
InChIKeyOJUFQGGWVBPPSZ-KAMYIIQDSA-N
XLogP3.32
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(Z)-[3-(6-methoxy-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoate
CID 2851280
methyl 4-[[3-(4-methoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4758589
methyl 6-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 2788704
10-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429246
methyl 4-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 4757707
methyl 6-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19176664
methyl 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 2909781
methyl 4-[(Z)-[4-oxo-3-(6-oxo-6-pyrrolidin-1-ylhexyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6203890
methyl 4-[(Z)-[3-(6-anilino-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6203839
methyl 4-[[3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2912133
methyl 6-[(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19196013
4-[4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 1416933

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-(6-methoxy-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[3-(6-methoxy-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 19195847) is 4-[(Z)-[3-(6-methoxy-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[3-(6-methoxy-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[3-(6-methoxy-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is COC(=O)CCCCCN1C(=O)/C(=C/c2ccc(C(=O)O)cc2)SC1=S.
What is the InChIKey of 4-[(Z)-[3-(6-methoxy-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is OJUFQGGWVBPPSZ-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H19NO5S2/c1-24-15(20)5-3-2-4-10-19-16(21)14(26-18(19)25)11-12-6-8-13(9-7-12)17(22)23/h6-9,11H,2-5,10H2,1H3,(H,22,23)/b14-11-.
What are the key properties of 4-[(Z)-[3-(6-methoxy-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
4-[(Z)-[3-(6-methoxy-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 393.49 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-(6-methoxy-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 19195847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).