(5E)-3-(3-methoxypropyl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H16N2O2S2 — CID 31263434

IUPAC(5E)-3-(3-methoxypropyl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCCN1C(=O)/C(=C\c2cccc3cccnc23)SC1=S
InChIInChI=1S/C17H16N2O2S2/c1-21-10-4-9-19-16(20)14(23-17(19)22)11-13-6-2-5-12-7-3-8-18-15(12)13/h2-3,5-8,11H,4,9-10H2,1H3/b14-11+
InChIKeyMVVCVNKJRSABEE-SDNWHVSQSA-N
MW344.46 g/mol
LogP3.47
Rot. Bonds5

About (5E)-3-(3-methoxypropyl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(3-methoxypropyl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 31263434) has the molecular formula C17H16N2O2S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (5E)-3-(3-methoxypropyl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3-methoxypropyl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID31263434
Molecular FormulaC17H16N2O2S2
Molecular Weight344.46 g/mol
Exact Mass344.07
IUPAC Name(5E)-3-(3-methoxypropyl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCCN1C(=O)/C(=C\c2cccc3cccnc23)SC1=S
InChIInChI=1S/C17H16N2O2S2/c1-21-10-4-9-19-16(20)14(23-17(19)22)11-13-6-2-5-12-7-3-8-18-15(12)13/h2-3,5-8,11H,4,9-10H2,1H3/b14-11+
InChIKeyMVVCVNKJRSABEE-SDNWHVSQSA-N
XLogP3.47
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4893950
(5Z)-3-(3-methoxypropyl)-5-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473556
5-[(4-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3114658
3-(3-methoxypropyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 85449305
(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17470474
(5E)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 55464768
(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 34260023
(5Z)-3-(3-methoxypropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131355
(5Z)-3-(3-methoxypropyl)-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473480
(2S)-4-methylsulfanyl-2-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 41090951
5-(2H-chromen-3-ylmethylidene)-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5190084
3-(1,3-benzodioxol-5-yl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71965474

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-methoxypropyl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(3-methoxypropyl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 31263434) is (5E)-3-(3-methoxypropyl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(3-methoxypropyl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(3-methoxypropyl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is COCCCN1C(=O)/C(=C\c2cccc3cccnc23)SC1=S.
What is the InChIKey of (5E)-3-(3-methoxypropyl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MVVCVNKJRSABEE-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H16N2O2S2/c1-21-10-4-9-19-16(20)14(23-17(19)22)11-13-6-2-5-12-7-3-8-18-15(12)13/h2-3,5-8,11H,4,9-10H2,1H3/b14-11+.
What are the key properties of (5E)-3-(3-methoxypropyl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(3-methoxypropyl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 344.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-methoxypropyl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 31263434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).