5-(2H-chromen-3-ylmethylidene)-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H17NO3S2 — CID 5190084

IUPAC5-(2H-chromen-3-ylmethylidene)-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCCN1C(=O)C(=CC2=Cc3ccccc3OC2)SC1=S
InChIInChI=1S/C17H17NO3S2/c1-20-8-4-7-18-16(19)15(23-17(18)22)10-12-9-13-5-2-3-6-14(13)21-11-12/h2-3,5-6,9-10H,4,7-8,11H2,1H3
InChIKeyPQQFXTMXJULETJ-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.24
Rot. Bonds5

About 5-(2H-chromen-3-ylmethylidene)-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-(2H-chromen-3-ylmethylidene)-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5190084) has the molecular formula C17H17NO3S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 5-(2H-chromen-3-ylmethylidene)-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(2H-chromen-3-ylmethylidene)-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5190084
Molecular FormulaC17H17NO3S2
Molecular Weight347.46 g/mol
Exact Mass347.06
IUPAC Name5-(2H-chromen-3-ylmethylidene)-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCCN1C(=O)C(=CC2=Cc3ccccc3OC2)SC1=S
InChIInChI=1S/C17H17NO3S2/c1-20-8-4-7-18-16(19)15(23-17(18)22)10-12-9-13-5-2-3-6-14(13)21-11-12/h2-3,5-6,9-10H,4,7-8,11H2,1H3
InChIKeyPQQFXTMXJULETJ-UHFFFAOYSA-N
XLogP3.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.24
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

5-(2H-chromen-3-ylmethylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3824425
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2141125
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40605576
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40605577
(5Z)-3-butyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23428384
3-(1,3-benzodioxol-5-ylmethyl)-5-(2H-chromen-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3664698
3-(3-methoxypropyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2874966
(5Z)-3-hexyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23428386
3-(2-methoxyethyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5153921
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2141135
(5Z)-3-ethyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23428382
3-(2-methoxyethyl)-5-[[(2R)-2-phenyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7025487

Frequently Asked Questions

What is the IUPAC name of 5-(2H-chromen-3-ylmethylidene)-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-(2H-chromen-3-ylmethylidene)-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5190084) is 5-(2H-chromen-3-ylmethylidene)-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(2H-chromen-3-ylmethylidene)-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(2H-chromen-3-ylmethylidene)-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COCCCN1C(=O)C(=CC2=Cc3ccccc3OC2)SC1=S.
What is the InChIKey of 5-(2H-chromen-3-ylmethylidene)-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PQQFXTMXJULETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S2/c1-20-8-4-7-18-16(19)15(23-17(18)22)10-12-9-13-5-2-3-6-14(13)21-11-12/h2-3,5-6,9-10H,4,7-8,11H2,1H3.
What are the key properties of 5-(2H-chromen-3-ylmethylidene)-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-(2H-chromen-3-ylmethylidene)-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 347.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2H-chromen-3-ylmethylidene)-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5190084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).