3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide

C17H15ClN2O4S3 — CID 6237609

IUPAC3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide
SMILESO=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C17H15ClN2O4S3/c18-12-3-1-11(2-4-12)9-14-16(22)20(17(25)26-14)7-5-15(21)19-13-6-8-27(23,24)10-13/h1-4,6,8-9,13H,5,7,10H2,(H,19,21)/b14-9-
InChIKeyBLVBLAAPSUBWKO-ZROIWOOFSA-N
MW442.97 g/mol
LogP2.36
Rot. Bonds5

About 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide

3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide (PubChem CID 6237609) has the molecular formula C17H15ClN2O4S3 and a molecular weight of 442.97 g/mol. Its IUPAC name is 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide.

Molecular Properties

Compound Name3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide
PubChem CID6237609
Molecular FormulaC17H15ClN2O4S3
Molecular Weight442.97 g/mol
Exact Mass441.99
IUPAC Name3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide
SMILESO=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C17H15ClN2O4S3/c18-12-3-1-11(2-4-12)9-14-16(22)20(17(25)26-14)7-5-15(21)19-13-6-8-27(23,24)10-13/h1-4,6,8-9,13H,5,7,10H2,(H,19,21)/b14-9-
InChIKeyBLVBLAAPSUBWKO-ZROIWOOFSA-N
XLogP2.36
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 52.36
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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Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide?
The IUPAC name of 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide (CID 6237609) is 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide.
What is the SMILES notation for 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide?
The canonical SMILES for 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide is O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide?
The InChIKey is BLVBLAAPSUBWKO-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H15ClN2O4S3/c18-12-3-1-11(2-4-12)9-14-16(22)20(17(25)26-14)7-5-15(21)19-13-6-8-27(23,24)10-13/h1-4,6,8-9,13H,5,7,10H2,(H,19,21)/b14-9-.
What are the key properties of 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide?
3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide has a molecular weight of 442.97 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide is sourced from PubChem (CID 6237609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).