2-[(5Z)-2,4-dioxo-5-[3-(4-undecoxyphenyl)propylidene]-1,3-thiazolidin-3-yl]ethylazanium

C25H39N2O3S+ — CID 140663007

IUPAC2-[(5Z)-2,4-dioxo-5-[3-(4-undecoxyphenyl)propylidene]-1,3-thiazolidin-3-yl]ethylazanium
SMILESCCCCCCCCCCCOc1ccc(CC/C=C2\SC(=O)N(CC[NH3+])C2=O)cc1
InChIInChI=1S/C25H38N2O3S/c1-2-3-4-5-6-7-8-9-10-20-30-22-16-14-21(15-17-22)12-11-13-23-24(28)27(19-18-26)25(29)31-23/h13-17H,2-12,18-20,26H2,1H3/p+1/b23-13-
InChIKeyKGXPEZBTHBSYHE-QRVIBDJDSA-O
MW447.67 g/mol
LogP5.35
Rot. Bonds16

About 2-[(5Z)-2,4-dioxo-5-[3-(4-undecoxyphenyl)propylidene]-1,3-thiazolidin-3-yl]ethylazanium

2-[(5Z)-2,4-dioxo-5-[3-(4-undecoxyphenyl)propylidene]-1,3-thiazolidin-3-yl]ethylazanium (PubChem CID 140663007) has the molecular formula C25H39N2O3S+ and a molecular weight of 447.67 g/mol. Its IUPAC name is 2-[(5Z)-2,4-dioxo-5-[3-(4-undecoxyphenyl)propylidene]-1,3-thiazolidin-3-yl]ethylazanium.

Molecular Properties

Compound Name2-[(5Z)-2,4-dioxo-5-[3-(4-undecoxyphenyl)propylidene]-1,3-thiazolidin-3-yl]ethylazanium
PubChem CID140663007
Molecular FormulaC25H39N2O3S+
Molecular Weight447.67 g/mol
Exact Mass447.27
IUPAC Name2-[(5Z)-2,4-dioxo-5-[3-(4-undecoxyphenyl)propylidene]-1,3-thiazolidin-3-yl]ethylazanium
SMILESCCCCCCCCCCCOc1ccc(CC/C=C2\SC(=O)N(CC[NH3+])C2=O)cc1
InChIInChI=1S/C25H38N2O3S/c1-2-3-4-5-6-7-8-9-10-20-30-22-16-14-21(15-17-22)12-11-13-23-24(28)27(19-18-26)25(29)31-23/h13-17H,2-12,18-20,26H2,1H3/p+1/b23-13-
InChIKeyKGXPEZBTHBSYHE-QRVIBDJDSA-O
XLogP5.35
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.67
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-(2-aminoethyl)-5-[3-(4-ethoxyphenyl)propylidene]-1,3-thiazolidine-2,4-dione
CID 56969029
2-[(5Z)-5-[(4-octoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 6070917
(5Z)-5-[(4-octoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6304550
1-nonoxy-4-propylbenzene
CID 118632119
1-hexoxy-4-pentylbenzene
CID 54277450
3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2928050
3-[(4-methylphenyl)methyl]-5-pentylidene-1,3-thiazolidine-2,4-dione
CID 173222057
(5E)-3-(4-imidazo[1,2-a]pyridin-5-yloxybutyl)-5-(3-phenylpropylidene)-1,3-thiazolidine-2,4-dione
CID 18936651
1-[(Z)-pent-3-enyl]-4-pentoxybenzene
CID 83932611
5-[(4-butoxyphenyl)methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907620
(5E)-3-(4-imidazo[1,2-a]pyridin-8-yloxybutyl)-5-pentylidene-1,3-thiazolidine-2,4-dione
CID 18936792
(5Z)-3-butyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126136860

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-2,4-dioxo-5-[3-(4-undecoxyphenyl)propylidene]-1,3-thiazolidin-3-yl]ethylazanium?
The IUPAC name of 2-[(5Z)-2,4-dioxo-5-[3-(4-undecoxyphenyl)propylidene]-1,3-thiazolidin-3-yl]ethylazanium (CID 140663007) is 2-[(5Z)-2,4-dioxo-5-[3-(4-undecoxyphenyl)propylidene]-1,3-thiazolidin-3-yl]ethylazanium.
What is the SMILES notation for 2-[(5Z)-2,4-dioxo-5-[3-(4-undecoxyphenyl)propylidene]-1,3-thiazolidin-3-yl]ethylazanium?
The canonical SMILES for 2-[(5Z)-2,4-dioxo-5-[3-(4-undecoxyphenyl)propylidene]-1,3-thiazolidin-3-yl]ethylazanium is CCCCCCCCCCCOc1ccc(CC/C=C2\SC(=O)N(CC[NH3+])C2=O)cc1.
What is the InChIKey of 2-[(5Z)-2,4-dioxo-5-[3-(4-undecoxyphenyl)propylidene]-1,3-thiazolidin-3-yl]ethylazanium?
The InChIKey is KGXPEZBTHBSYHE-QRVIBDJDSA-O. The full InChI is InChI=1S/C25H38N2O3S/c1-2-3-4-5-6-7-8-9-10-20-30-22-16-14-21(15-17-22)12-11-13-23-24(28)27(19-18-26)25(29)31-23/h13-17H,2-12,18-20,26H2,1H3/p+1/b23-13-.
What are the key properties of 2-[(5Z)-2,4-dioxo-5-[3-(4-undecoxyphenyl)propylidene]-1,3-thiazolidin-3-yl]ethylazanium?
2-[(5Z)-2,4-dioxo-5-[3-(4-undecoxyphenyl)propylidene]-1,3-thiazolidin-3-yl]ethylazanium has a molecular weight of 447.67 g/mol, XLogP of 5.35, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-2,4-dioxo-5-[3-(4-undecoxyphenyl)propylidene]-1,3-thiazolidin-3-yl]ethylazanium is sourced from PubChem (CID 140663007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).