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

C21H20N2O3S2 — CID 19201055

IUPAC2-methyl-N-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3C)C2=O)cc1
InChIInChI=1S/C21H20N2O3S2/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/h4-11,13H,3,12H2,1-2H3,(H,22,24)/b18-13-
InChIKeyWANWHWQEUWYPES-AQTBWJFISA-N
MW412.54 g/mol
LogP4.33
Rot. Bonds6

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

2-methyl-N-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 19201055) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-methyl-N-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID19201055
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name2-methyl-N-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3C)C2=O)cc1
InChIInChI=1S/C21H20N2O3S2/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/h4-11,13H,3,12H2,1-2H3,(H,22,24)/b18-13-
InChIKeyWANWHWQEUWYPES-AQTBWJFISA-N
XLogP4.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-N-[4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 4266502
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
4-methoxy-N-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 2720105
N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide
CID 19171843
N-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 19176671
3-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413303
N-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1240270
2-[4-[(E)-[3-[(2-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411314
2-chloro-N-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200227
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 2-methyl-N-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 19201055) is 2-methyl-N-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 2-methyl-N-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is CCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3C)C2=O)cc1.
What is the InChIKey of 2-methyl-N-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is WANWHWQEUWYPES-AQTBWJFISA-N. The full InChI is InChI=1S/C21H20N2O3S2/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/h4-11,13H,3,12H2,1-2H3,(H,22,24)/b18-13-.
What are the key properties of 2-methyl-N-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
2-methyl-N-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 412.54 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 19201055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).