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

C18H22ClNO3S2 — CID 124553476

IUPAC(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\SC(=S)N(CC)C2=O)cc(Cl)c1O[C@@H](C)CC
InChIInChI=1S/C18H22ClNO3S2/c1-5-11(4)23-16-13(19)8-12(9-14(16)22-7-3)10-15-17(21)20(6-2)18(24)25-15/h8-11H,5-7H2,1-4H3/b15-10-/t11-/m0/s1
InChIKeyWYGRHRCDUQRQOU-SAIXKJTDSA-N
MW399.97 g/mol
LogP5.14
Rot. Bonds7

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

(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 124553476) has the molecular formula C18H22ClNO3S2 and a molecular weight of 399.97 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID124553476
Molecular FormulaC18H22ClNO3S2
Molecular Weight399.97 g/mol
Exact Mass399.07
IUPAC Name(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\SC(=S)N(CC)C2=O)cc(Cl)c1O[C@@H](C)CC
InChIInChI=1S/C18H22ClNO3S2/c1-5-11(4)23-16-13(19)8-12(9-14(16)22-7-3)10-15-17(21)20(6-2)18(24)25-15/h8-11H,5-7H2,1-4H3/b15-10-/t11-/m0/s1
InChIKeyWYGRHRCDUQRQOU-SAIXKJTDSA-N
XLogP5.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.97
LogP ≤ 55.14
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

5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3309417
(5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346625
5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1331762
methyl (2R)-2-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126110815
5-[[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4598572
(5Z)-5-[[3-chloro-4-[3-(2,3-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92955534
(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345685
3-[[2-chloro-6-ethoxy-4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3577302
(5E)-5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1210027
(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351916
[(2R)-butan-2-yl] 2-[(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126217466
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126380275

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 124553476) is (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)cc(Cl)c1O[C@@H](C)CC.
What is the InChIKey of (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WYGRHRCDUQRQOU-SAIXKJTDSA-N. The full InChI is InChI=1S/C18H22ClNO3S2/c1-5-11(4)23-16-13(19)8-12(9-14(16)22-7-3)10-15-17(21)20(6-2)18(24)25-15/h8-11H,5-7H2,1-4H3/b15-10-/t11-/m0/s1.
What are the key properties of (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 399.97 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 124553476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).