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

C17H17NO5S2 — CID 19182972

IUPAC2-[(Z)-[4-oxo-3-(3-oxo-3-propoxypropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCCCOC(=O)CCN1C(=O)/C(=C/c2ccccc2C(=O)O)SC1=S
InChIInChI=1S/C17H17NO5S2/c1-2-9-23-14(19)7-8-18-15(20)13(25-17(18)24)10-11-5-3-4-6-12(11)16(21)22/h3-6,10H,2,7-9H2,1H3,(H,21,22)/b13-10-
InChIKeyGRDRAEICJVKHCQ-RAXLEYEMSA-N
MW379.46 g/mol
LogP2.93
Rot. Bonds7

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

2-[(Z)-[4-oxo-3-(3-oxo-3-propoxypropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 19182972) has the molecular formula C17H17NO5S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[(Z)-[4-oxo-3-(3-oxo-3-propoxypropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(Z)-[4-oxo-3-(3-oxo-3-propoxypropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID19182972
Molecular FormulaC17H17NO5S2
Molecular Weight379.46 g/mol
Exact Mass379.05
IUPAC Name2-[(Z)-[4-oxo-3-(3-oxo-3-propoxypropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCCCOC(=O)CCN1C(=O)/C(=C/c2ccccc2C(=O)O)SC1=S
InChIInChI=1S/C17H17NO5S2/c1-2-9-23-14(19)7-8-18-15(20)13(25-17(18)24)10-11-5-3-4-6-12(11)16(21)22/h3-6,10H,2,7-9H2,1H3,(H,21,22)/b13-10-
InChIKeyGRDRAEICJVKHCQ-RAXLEYEMSA-N
XLogP2.93
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-oxo-3-(2-oxo-2-propoxyethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 3503255
propyl 3-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19182392
2-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6999394
propyl 4-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199483
ethyl 3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2250537
ethyl 3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2852822
propyl 3-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19182630
2-[3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxy]ethyl-dimethylazanium
CID 7658316
propyl 2-[4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 3503265
4-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 27437836
4-[(5E)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199137
propyl 2-[5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 4227304

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[4-oxo-3-(3-oxo-3-propoxypropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 2-[(Z)-[4-oxo-3-(3-oxo-3-propoxypropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 19182972) is 2-[(Z)-[4-oxo-3-(3-oxo-3-propoxypropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(Z)-[4-oxo-3-(3-oxo-3-propoxypropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(Z)-[4-oxo-3-(3-oxo-3-propoxypropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is CCCOC(=O)CCN1C(=O)/C(=C/c2ccccc2C(=O)O)SC1=S.
What is the InChIKey of 2-[(Z)-[4-oxo-3-(3-oxo-3-propoxypropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is GRDRAEICJVKHCQ-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H17NO5S2/c1-2-9-23-14(19)7-8-18-15(20)13(25-17(18)24)10-11-5-3-4-6-12(11)16(21)22/h3-6,10H,2,7-9H2,1H3,(H,21,22)/b13-10-.
What are the key properties of 2-[(Z)-[4-oxo-3-(3-oxo-3-propoxypropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
2-[(Z)-[4-oxo-3-(3-oxo-3-propoxypropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 379.46 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[4-oxo-3-(3-oxo-3-propoxypropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 19182972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).