(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

C19H25NO3S2 — CID 126345685

IUPAC(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2ccc(O[C@H](C)CC)c(OCC)c2)SC1=S
InChIInChI=1S/C19H25NO3S2/c1-5-10-20-18(21)17(25-19(20)24)12-14-8-9-15(23-13(4)6-2)16(11-14)22-7-3/h8-9,11-13H,5-7,10H2,1-4H3/b17-12-/t13-/m1/s1
InChIKeyWBJBCVLQODDMQS-KAECEXQPSA-N
MW379.55 g/mol
LogP4.87
Rot. Bonds8

About (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126345685) has the molecular formula C19H25NO3S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126345685
Molecular FormulaC19H25NO3S2
Molecular Weight379.55 g/mol
Exact Mass379.13
IUPAC Name(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2ccc(O[C@H](C)CC)c(OCC)c2)SC1=S
InChIInChI=1S/C19H25NO3S2/c1-5-10-20-18(21)17(25-19(20)24)12-14-8-9-15(23-13(4)6-2)16(11-14)22-7-3/h8-9,11-13H,5-7,10H2,1-4H3/b17-12-/t13-/m1/s1
InChIKeyWBJBCVLQODDMQS-KAECEXQPSA-N
XLogP4.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.87
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)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354435
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719658
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1337391
11-[5-[(3-ethoxy-4-nonan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4762148
4-[(5E)-5-[(3-ethoxy-4-nonan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6531926
methyl 3-[(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19198650
methyl 2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641175
6-[(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 19195789
2-[(5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 124658689
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
2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1327381

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126345685) is (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C/c2ccc(O[C@H](C)CC)c(OCC)c2)SC1=S.
What is the InChIKey of (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WBJBCVLQODDMQS-KAECEXQPSA-N. The full InChI is InChI=1S/C19H25NO3S2/c1-5-10-20-18(21)17(25-19(20)24)12-14-8-9-15(23-13(4)6-2)16(11-14)22-7-3/h8-9,11-13H,5-7,10H2,1-4H3/b17-12-/t13-/m1/s1.
What are the key properties of (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 379.55 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126345685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).