2-chloro-N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide

C18H14ClN3O4S2 — CID 4759867

IUPAC2-chloro-N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
SMILESO=C(CCN1C(=O)C(=Cc2ccco2)SC1=S)NNC(=O)c1ccccc1Cl
InChIInChI=1S/C18H14ClN3O4S2/c19-13-6-2-1-5-12(13)16(24)21-20-15(23)7-8-22-17(25)14(28-18(22)27)10-11-4-3-9-26-11/h1-6,9-10H,7-8H2,(H,20,23)(H,21,24)
InChIKeyRDTBJQPFCWHOIS-UHFFFAOYSA-N
MW435.91 g/mol
LogP2.99
Rot. Bonds5

About 2-chloro-N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide

2-chloro-N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide (PubChem CID 4759867) has the molecular formula C18H14ClN3O4S2 and a molecular weight of 435.91 g/mol. Its IUPAC name is 2-chloro-N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide.

Molecular Properties

Compound Name2-chloro-N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
PubChem CID4759867
Molecular FormulaC18H14ClN3O4S2
Molecular Weight435.91 g/mol
Exact Mass435.01
IUPAC Name2-chloro-N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
SMILESO=C(CCN1C(=O)C(=Cc2ccco2)SC1=S)NNC(=O)c1ccccc1Cl
InChIInChI=1S/C18H14ClN3O4S2/c19-13-6-2-1-5-12(13)16(24)21-20-15(23)7-8-22-17(25)14(28-18(22)27)10-11-4-3-9-26-11/h1-6,9-10H,7-8H2,(H,20,23)(H,21,24)
InChIKeyRDTBJQPFCWHOIS-UHFFFAOYSA-N
XLogP2.99
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 52.99
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-[3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-hydroxybenzohydrazide
CID 20995111
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-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-methoxybenzohydrazide
CID 4759865
2-bromo-N'-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 6204364
N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]pyridine-4-carbohydrazide
CID 4759877
N'-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 6204352
3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 4759775
N-(3-chlorophenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6204202
3-[3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
CID 16629920
3-benzyl-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1268875
N'-(benzenesulfonyl)-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide
CID 6204370
2-chloro-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 3824835

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide?
The IUPAC name of 2-chloro-N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide (CID 4759867) is 2-chloro-N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide.
What is the SMILES notation for 2-chloro-N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide?
The canonical SMILES for 2-chloro-N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide is O=C(CCN1C(=O)C(=Cc2ccco2)SC1=S)NNC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide?
The InChIKey is RDTBJQPFCWHOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4S2/c19-13-6-2-1-5-12(13)16(24)21-20-15(23)7-8-22-17(25)14(28-18(22)27)10-11-4-3-9-26-11/h1-6,9-10H,7-8H2,(H,20,23)(H,21,24).
What are the key properties of 2-chloro-N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide?
2-chloro-N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide has a molecular weight of 435.91 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide is sourced from PubChem (CID 4759867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).