2-methyl-N-[4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C21H18N2O3S2 — CID 4266502

IUPAC2-methyl-N-[4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESC=CCOc1ccc(C=C2SC(=S)N(NC(=O)c3ccccc3C)C2=O)cc1
InChIInChI=1S/C21H18N2O3S2/c1-3-12-26-16-10-8-15(9-11-16)13-18-20(25)23(21(27)28-18)22-19(24)17-7-5-4-6-14(17)2/h3-11,13H,1,12H2,2H3,(H,22,24)
InChIKeyTVIOWEPXLOCFHM-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.11
Rot. Bonds6

About 2-methyl-N-[4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

2-methyl-N-[4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 4266502) has the molecular formula C21H18N2O3S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-methyl-N-[4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID4266502
Molecular FormulaC21H18N2O3S2
Molecular Weight410.52 g/mol
Exact Mass410.08
IUPAC Name2-methyl-N-[4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESC=CCOc1ccc(C=C2SC(=S)N(NC(=O)c3ccccc3C)C2=O)cc1
InChIInChI=1S/C21H18N2O3S2/c1-3-12-26-16-10-8-15(9-11-16)13-18-20(25)23(21(27)28-18)22-19(24)17-7-5-4-6-14(17)2/h3-11,13H,1,12H2,2H3,(H,22,24)
InChIKeyTVIOWEPXLOCFHM-UHFFFAOYSA-N
XLogP4.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-methyl-N-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19201055
2-methyl-N-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19176651
N-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide
CID 19169462
2-[4-[(E)-[3-[(2-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411314
N-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1240270
N-[(5Z)-5-[[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126180217
2-methyl-N-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide
CID 2038414
2-chloro-4-methyl-N-[(5Z)-5-[[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126168822
3-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413303
methyl 2-[4-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126183477
N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide
CID 19171843
2-methyl-N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3522345

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 2-methyl-N-[4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 4266502) is 2-methyl-N-[4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 2-methyl-N-[4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is C=CCOc1ccc(C=C2SC(=S)N(NC(=O)c3ccccc3C)C2=O)cc1.
What is the InChIKey of 2-methyl-N-[4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is TVIOWEPXLOCFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S2/c1-3-12-26-16-10-8-15(9-11-16)13-18-20(25)23(21(27)28-18)22-19(24)17-7-5-4-6-14(17)2/h3-11,13H,1,12H2,2H3,(H,22,24).
What are the key properties of 2-methyl-N-[4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
2-methyl-N-[4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 410.52 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 4266502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).