6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide

C16H17ClN2O2S2 — CID 2769863

IUPAC6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
SMILESNC(=O)CCCCCN1C(=O)C(=Cc2ccc(Cl)cc2)SC1=S
InChIInChI=1S/C16H17ClN2O2S2/c17-12-7-5-11(6-8-12)10-13-15(21)19(16(22)23-13)9-3-1-2-4-14(18)20/h5-8,10H,1-4,9H2,(H2,18,20)
InChIKeyOPZSEAWOXKVDPF-UHFFFAOYSA-N
MW368.91 g/mol
LogP3.59
Rot. Bonds7

About 6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide

6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (PubChem CID 2769863) has the molecular formula C16H17ClN2O2S2 and a molecular weight of 368.91 g/mol. Its IUPAC name is 6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

Molecular Properties

Compound Name6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
PubChem CID2769863
Molecular FormulaC16H17ClN2O2S2
Molecular Weight368.91 g/mol
Exact Mass368.04
IUPAC Name6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
SMILESNC(=O)CCCCCN1C(=O)C(=Cc2ccc(Cl)cc2)SC1=S
InChIInChI=1S/C16H17ClN2O2S2/c17-12-7-5-11(6-8-12)10-13-15(21)19(16(22)23-13)9-3-1-2-4-14(18)20/h5-8,10H,1-4,9H2,(H2,18,20)
InChIKeyOPZSEAWOXKVDPF-UHFFFAOYSA-N
XLogP3.59
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5E)-5-[(4-chlorophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2129794
3-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201121
5-[(4-chlorophenyl)methylidene]-3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4759630
6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)hexanamide
CID 6203983
6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)hexanamide
CID 6204007
2-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid
CID 16630444
N-(4-acetylphenyl)-6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6204010
6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)hexanamide
CID 4759573
4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide
CID 16630302
N-benzyl-6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-ethylhexanamide
CID 4759680
11-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514994
2,6-bis[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 4014400

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?
The IUPAC name of 6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (CID 2769863) is 6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.
What is the SMILES notation for 6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?
The canonical SMILES for 6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is NC(=O)CCCCCN1C(=O)C(=Cc2ccc(Cl)cc2)SC1=S.
What is the InChIKey of 6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?
The InChIKey is OPZSEAWOXKVDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2S2/c17-12-7-5-11(6-8-12)10-13-15(21)19(16(22)23-13)9-3-1-2-4-14(18)20/h5-8,10H,1-4,9H2,(H2,18,20).
What are the key properties of 6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?
6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide has a molecular weight of 368.91 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is sourced from PubChem (CID 2769863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).