(5Z)-3-butyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H19NO3S2 — CID 23428384

IUPAC(5Z)-3-butyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)/C(=C/C2=Cc3cccc(OC)c3OC2)SC1=S
InChIInChI=1S/C18H19NO3S2/c1-3-4-8-19-17(20)15(24-18(19)23)10-12-9-13-6-5-7-14(21-2)16(13)22-11-12/h5-7,9-10H,3-4,8,11H2,1-2H3/b15-10-
InChIKeyBHAGSPZKIZSSOY-GDNBJRDFSA-N
MW361.49 g/mol
LogP4.02
Rot. Bonds5

About (5Z)-3-butyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-butyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23428384) has the molecular formula C18H19NO3S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (5Z)-3-butyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-butyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID23428384
Molecular FormulaC18H19NO3S2
Molecular Weight361.49 g/mol
Exact Mass361.08
IUPAC Name(5Z)-3-butyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)/C(=C/C2=Cc3cccc(OC)c3OC2)SC1=S
InChIInChI=1S/C18H19NO3S2/c1-3-4-8-19-17(20)15(24-18(19)23)10-12-9-13-6-5-7-14(21-2)16(13)22-11-12/h5-7,9-10H,3-4,8,11H2,1-2H3/b15-10-
InChIKeyBHAGSPZKIZSSOY-GDNBJRDFSA-N
XLogP4.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5Z)-3-hexyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23428386
(5Z)-3-ethyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23428382
5-(2H-chromen-3-ylmethylidene)-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5190084
(5Z)-5-[(2-methoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6513237
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2141125
3-ethyl-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4861900
(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
5-[(3,4-dimethoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4526091
3-butyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2831652
(5E)-3-butyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2260005
(5Z)-3-butyl-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145508

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-butyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23428384) is (5Z)-3-butyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-butyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-butyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCN1C(=O)/C(=C/C2=Cc3cccc(OC)c3OC2)SC1=S.
What is the InChIKey of (5Z)-3-butyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BHAGSPZKIZSSOY-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H19NO3S2/c1-3-4-8-19-17(20)15(24-18(19)23)10-12-9-13-6-5-7-14(21-2)16(13)22-11-12/h5-7,9-10H,3-4,8,11H2,1-2H3/b15-10-.
What are the key properties of (5Z)-3-butyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-butyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 361.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-butyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23428384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).