N-(3-chlorophenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C17H13ClN2O3S2 — CID 6204202

IUPACN-(3-chlorophenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESO=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1cccc(Cl)c1
InChIInChI=1S/C17H13ClN2O3S2/c18-11-3-1-4-12(9-11)19-15(21)6-7-20-16(22)14(25-17(20)24)10-13-5-2-8-23-13/h1-5,8-10H,6-7H2,(H,19,21)/b14-10+
InChIKeyTUACCNDLHWIPIO-GXDHUFHOSA-N
MW392.89 g/mol
LogP4.16
Rot. Bonds5

About N-(3-chlorophenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-(3-chlorophenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 6204202) has the molecular formula C17H13ClN2O3S2 and a molecular weight of 392.89 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID6204202
Molecular FormulaC17H13ClN2O3S2
Molecular Weight392.89 g/mol
Exact Mass392.01
IUPAC NameN-(3-chlorophenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESO=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1cccc(Cl)c1
InChIInChI=1S/C17H13ClN2O3S2/c18-11-3-1-4-12(9-11)19-15(21)6-7-20-16(22)14(25-17(20)24)10-13-5-2-8-23-13/h1-5,8-10H,6-7H2,(H,19,21)/b14-10+
InChIKeyTUACCNDLHWIPIO-GXDHUFHOSA-N
XLogP4.16
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.16
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

3-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
CID 7157783
3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 4759775
4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-iodophenyl)butanamide
CID 6204306
4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-iodophenyl)butanamide
CID 4759901
N-(3,4-dimethylphenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6204194
3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]propanehydrazide
CID 4759896
N-(3-chloro-4-fluorophenyl)-4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4033002
4-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 4117568
3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)propanamide
CID 4755735
N-(4-acetylphenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6204218
3-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)propanamide
CID 6201151
6-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide
CID 16630864

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-(3-chlorophenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 6204202) is N-(3-chlorophenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-(3-chlorophenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is TUACCNDLHWIPIO-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H13ClN2O3S2/c18-11-3-1-4-12(9-11)19-15(21)6-7-20-16(22)14(25-17(20)24)10-13-5-2-8-23-13/h1-5,8-10H,6-7H2,(H,19,21)/b14-10+.
What are the key properties of N-(3-chlorophenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
N-(3-chlorophenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 392.89 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 6204202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).