(5Z)-3-hexyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H21NOS2 — CID 6511282

IUPAC(5Z)-3-hexyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCN1C(=O)/C(=C/c2cccc3ccccc23)SC1=S
InChIInChI=1S/C20H21NOS2/c1-2-3-4-7-13-21-19(22)18(24-20(21)23)14-16-11-8-10-15-9-5-6-12-17(15)16/h5-6,8-12,14H,2-4,7,13H2,1H3/b18-14-
InChIKeyLHLOYUNECUUTJR-JXAWBTAJSA-N
MW355.53 g/mol
LogP5.62
Rot. Bonds6

About (5Z)-3-hexyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-hexyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6511282) has the molecular formula C20H21NOS2 and a molecular weight of 355.53 g/mol. Its IUPAC name is (5Z)-3-hexyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-hexyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6511282
Molecular FormulaC20H21NOS2
Molecular Weight355.53 g/mol
Exact Mass355.11
IUPAC Name(5Z)-3-hexyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCN1C(=O)/C(=C/c2cccc3ccccc23)SC1=S
InChIInChI=1S/C20H21NOS2/c1-2-3-4-7-13-21-19(22)18(24-20(21)23)14-16-11-8-10-15-9-5-6-12-17(15)16/h5-6,8-12,14H,2-4,7,13H2,1H3/b18-14-
InChIKeyLHLOYUNECUUTJR-JXAWBTAJSA-N
XLogP5.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.53
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

11-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 6136950
4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1363955
3-(3-methoxypropyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2874966
ethyl 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182940
(5Z)-5-[(2-methoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6513237
2-[5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 4515241
[4-[(E)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate
CID 6030373
3-[2-(4-methoxyphenyl)ethyl]-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515244
4-[5-[(2-hexoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654689
(5Z)-3-tert-butyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528466
(5Z)-3-decyl-5-[[5-[5-[(Z)-(3-decyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 140958644
(5Z)-3-(4-ethylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528469

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-hexyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-hexyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6511282) is (5Z)-3-hexyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-hexyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-hexyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCN1C(=O)/C(=C/c2cccc3ccccc23)SC1=S.
What is the InChIKey of (5Z)-3-hexyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LHLOYUNECUUTJR-JXAWBTAJSA-N. The full InChI is InChI=1S/C20H21NOS2/c1-2-3-4-7-13-21-19(22)18(24-20(21)23)14-16-11-8-10-15-9-5-6-12-17(15)16/h5-6,8-12,14H,2-4,7,13H2,1H3/b18-14-.
What are the key properties of (5Z)-3-hexyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-hexyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 355.53 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-hexyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6511282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).