(5E)-3-(3-chloro-4-methylphenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C16H17ClN2OS2 — CID 10807961

IUPAC(5E)-3-(3-chloro-4-methylphenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C\N3CCCCC3)SC2=S)cc1Cl
InChIInChI=1S/C16H17ClN2OS2/c1-11-5-6-12(9-13(11)17)19-15(20)14(22-16(19)21)10-18-7-3-2-4-8-18/h5-6,9-10H,2-4,7-8H2,1H3/b14-10+
InChIKeyNFTGXMVCHFVGFF-GXDHUFHOSA-N
MW352.91 g/mol
LogP4.34
Rot. Bonds2

About (5E)-3-(3-chloro-4-methylphenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(3-chloro-4-methylphenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 10807961) has the molecular formula C16H17ClN2OS2 and a molecular weight of 352.91 g/mol. Its IUPAC name is (5E)-3-(3-chloro-4-methylphenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3-chloro-4-methylphenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID10807961
Molecular FormulaC16H17ClN2OS2
Molecular Weight352.91 g/mol
Exact Mass352.05
IUPAC Name(5E)-3-(3-chloro-4-methylphenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C\N3CCCCC3)SC2=S)cc1Cl
InChIInChI=1S/C16H17ClN2OS2/c1-11-5-6-12(9-13(11)17)19-15(20)14(22-16(19)21)10-18-7-3-2-4-8-18/h5-6,9-10H,2-4,7-8H2,1H3/b14-10+
InChIKeyNFTGXMVCHFVGFF-GXDHUFHOSA-N
XLogP4.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5E)-3-(3-chloro-4-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5293311
(5Z)-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 6527139
(5Z)-3-(3-chloro-4-methylphenyl)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6525548
5-[(2,4-dichlorophenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4048302
(5E)-3-(4-bromo-3-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351461
3-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5035554
(5E)-5-benzylidene-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346229
2-methyl-5-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6206745
2-methyl-5-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4761920
(5Z)-3-(3-chlorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1312804
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719488
(5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335426

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-chloro-4-methylphenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(3-chloro-4-methylphenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 10807961) is (5E)-3-(3-chloro-4-methylphenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(3-chloro-4-methylphenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(3-chloro-4-methylphenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)/C(=C\N3CCCCC3)SC2=S)cc1Cl.
What is the InChIKey of (5E)-3-(3-chloro-4-methylphenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NFTGXMVCHFVGFF-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H17ClN2OS2/c1-11-5-6-12(9-13(11)17)19-15(20)14(22-16(19)21)10-18-7-3-2-4-8-18/h5-6,9-10H,2-4,7-8H2,1H3/b14-10+.
What are the key properties of (5E)-3-(3-chloro-4-methylphenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(3-chloro-4-methylphenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 352.91 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-chloro-4-methylphenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 10807961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).