N-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

C16H18N2O3S2 — CID 19176671

IUPACN-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCCCCOc1ccc(/C=C2\SC(=S)N(NC(C)=O)C2=O)cc1
InChIInChI=1S/C16H18N2O3S2/c1-3-4-9-21-13-7-5-12(6-8-13)10-14-15(20)18(16(22)23-14)17-11(2)19/h5-8,10H,3-4,9H2,1-2H3,(H,17,19)/b14-10-
InChIKeyQHIGJPCRUSCVIP-UVTDQMKNSA-N
MW350.47 g/mol
LogP3.12
Rot. Bonds6

About N-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

N-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 19176671) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is N-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
PubChem CID19176671
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC NameN-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCCCCOc1ccc(/C=C2\SC(=S)N(NC(C)=O)C2=O)cc1
InChIInChI=1S/C16H18N2O3S2/c1-3-4-9-21-13-7-5-12(6-8-13)10-14-15(20)18(16(22)23-14)17-11(2)19/h5-8,10H,3-4,9H2,1-2H3,(H,17,19)/b14-10-
InChIKeyQHIGJPCRUSCVIP-UVTDQMKNSA-N
XLogP3.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

4-bromo-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3822390
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]acetamide
CID 19171842
N-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1358597
(5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131365
2-methyl-N-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19201055
2,4-dichloro-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3289732
5-[(4-butoxyphenyl)methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907620
N-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide
CID 122712891
N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 3985177
N-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1240270
N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide
CID 122712884

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 19176671) is N-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is CCCCOc1ccc(/C=C2\SC(=S)N(NC(C)=O)C2=O)cc1.
What is the InChIKey of N-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is QHIGJPCRUSCVIP-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-3-4-9-21-13-7-5-12(6-8-13)10-14-15(20)18(16(22)23-14)17-11(2)19/h5-8,10H,3-4,9H2,1-2H3,(H,17,19)/b14-10-.
What are the key properties of N-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
N-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 350.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 19176671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).