(5E)-3-[(2S)-butan-2-yl]-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C17H20ClNO3S — CID 126017009

IUPAC(5E)-3-[(2S)-butan-2-yl]-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC[C@H](C)N1C(=O)S/C(=C/c2ccc(OC(C)C)c(Cl)c2)C1=O
InChIInChI=1S/C17H20ClNO3S/c1-5-11(4)19-16(20)15(23-17(19)21)9-12-6-7-14(13(18)8-12)22-10(2)3/h6-11H,5H2,1-4H3/b15-9+/t11-/m0/s1
InChIKeyDUWLFWGMMGZLMN-ZRRZQRFHSA-N
MW353.87 g/mol
LogP4.96
Rot. Bonds5

About (5E)-3-[(2S)-butan-2-yl]-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2S)-butan-2-yl]-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126017009) has the molecular formula C17H20ClNO3S and a molecular weight of 353.87 g/mol. Its IUPAC name is (5E)-3-[(2S)-butan-2-yl]-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(2S)-butan-2-yl]-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126017009
Molecular FormulaC17H20ClNO3S
Molecular Weight353.87 g/mol
Exact Mass353.09
IUPAC Name(5E)-3-[(2S)-butan-2-yl]-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC[C@H](C)N1C(=O)S/C(=C/c2ccc(OC(C)C)c(Cl)c2)C1=O
InChIInChI=1S/C17H20ClNO3S/c1-5-11(4)19-16(20)15(23-17(19)21)9-12-6-7-14(13(18)8-12)22-10(2)3/h6-11H,5H2,1-4H3/b15-9+/t11-/m0/s1
InChIKeyDUWLFWGMMGZLMN-ZRRZQRFHSA-N
XLogP4.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.87
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-butan-2-yl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4003946
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 1209611
(5Z)-3-[(2S)-butan-2-yl]-5-[(3,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131292
(5E)-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126242918
(5E)-3-[(2R)-butan-2-yl]-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126024329
(5E)-3-[(2S)-butan-2-yl]-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126019365
propan-2-yl 2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126104062
(5E)-3-[(2R)-butan-2-yl]-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126017854
(5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126017856
(5E)-3-[(2R)-butan-2-yl]-5-[(5-chloro-2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126103457
(5E)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126018414
(5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126075298

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2S)-butan-2-yl]-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(2S)-butan-2-yl]-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126017009) is (5E)-3-[(2S)-butan-2-yl]-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(2S)-butan-2-yl]-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(2S)-butan-2-yl]-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CC[C@H](C)N1C(=O)S/C(=C/c2ccc(OC(C)C)c(Cl)c2)C1=O.
What is the InChIKey of (5E)-3-[(2S)-butan-2-yl]-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DUWLFWGMMGZLMN-ZRRZQRFHSA-N. The full InChI is InChI=1S/C17H20ClNO3S/c1-5-11(4)19-16(20)15(23-17(19)21)9-12-6-7-14(13(18)8-12)22-10(2)3/h6-11H,5H2,1-4H3/b15-9+/t11-/m0/s1.
What are the key properties of (5E)-3-[(2S)-butan-2-yl]-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(2S)-butan-2-yl]-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 353.87 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2S)-butan-2-yl]-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126017009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).