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

C18H17NOS2 — CID 6528466

IUPAC(5Z)-3-tert-butyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)(C)N1C(=O)/C(=C/c2cccc3ccccc23)SC1=S
InChIInChI=1S/C18H17NOS2/c1-18(2,3)19-16(20)15(22-17(19)21)11-13-9-6-8-12-7-4-5-10-14(12)13/h4-11H,1-3H3/b15-11-
InChIKeyXEKPUTHUENJVMK-PTNGSMBKSA-N
MW327.47 g/mol
LogP4.84
Rot. Bonds1

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

(5Z)-3-tert-butyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6528466) has the molecular formula C18H17NOS2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (5Z)-3-tert-butyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-tert-butyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6528466
Molecular FormulaC18H17NOS2
Molecular Weight327.47 g/mol
Exact Mass327.08
IUPAC Name(5Z)-3-tert-butyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)(C)N1C(=O)/C(=C/c2cccc3ccccc23)SC1=S
InChIInChI=1S/C18H17NOS2/c1-18(2,3)19-16(20)15(22-17(19)21)11-13-9-6-8-12-7-4-5-10-14(12)13/h4-11H,1-3H3/b15-11-
InChIKeyXEKPUTHUENJVMK-PTNGSMBKSA-N
XLogP4.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-tert-butyl-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872338
(5Z)-3-hexyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6511282
(5E)-5-(naphthalen-1-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131925
3-(3-methoxypropyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2874966
(5Z)-3-(4-ethylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528469
3-(2,3-dimethylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2866312
4-[5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 1279876
2-[5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 4515241
(5E)-3-tert-butyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872477
4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1363955
3-[2-(4-methoxyphenyl)ethyl]-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515244
methyl 2-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 6536291

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-tert-butyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-tert-butyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6528466) is (5Z)-3-tert-butyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-tert-butyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-tert-butyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)(C)N1C(=O)/C(=C/c2cccc3ccccc23)SC1=S.
What is the InChIKey of (5Z)-3-tert-butyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XEKPUTHUENJVMK-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H17NOS2/c1-18(2,3)19-16(20)15(22-17(19)21)11-13-9-6-8-12-7-4-5-10-14(12)13/h4-11H,1-3H3/b15-11-.
What are the key properties of (5Z)-3-tert-butyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-tert-butyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 327.47 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-tert-butyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6528466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).