(E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide

C18H26N2O3S — CID 34711316

IUPAC(E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
SMILESCC(C)(C)CCNC(=O)/C=C/c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C18H26N2O3S/c1-18(2,3)11-12-19-17(21)10-7-15-5-8-16(9-6-15)20-13-4-14-24(20,22)23/h5-10H,4,11-14H2,1-3H3,(H,19,21)/b10-7+
InChIKeyDLVXYKFRZRCOHV-JXMROGBWSA-N
MW350.48 g/mol
LogP2.79
Rot. Bonds5

About (E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide

(E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide (PubChem CID 34711316) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is (E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
PubChem CID34711316
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name(E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
SMILESCC(C)(C)CCNC(=O)/C=C/c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C18H26N2O3S/c1-18(2,3)11-12-19-17(21)10-7-15-5-8-16(9-6-15)20-13-4-14-24(20,22)23/h5-10H,4,11-14H2,1-3H3,(H,19,21)/b10-7+
InChIKeyDLVXYKFRZRCOHV-JXMROGBWSA-N
XLogP2.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide
CID 134018006
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
CID 57367642
(E)-N-(3,4-dimethylphenyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 31244089
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylphenyl)prop-2-enamide
CID 31252618
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 43064010
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 51333727
3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-propylbenzamide
CID 55705899
(E)-1-(azepan-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-en-1-one
CID 31243001
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-fluoro-4-methylphenyl)prop-2-enamide
CID 31291319
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 55538902
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 55538983
4-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide
CID 55887283

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide (CID 34711316) is (E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide is CC(C)(C)CCNC(=O)/C=C/c1ccc(N2CCCS2(=O)=O)cc1.
What is the InChIKey of (E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide?
The InChIKey is DLVXYKFRZRCOHV-JXMROGBWSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-18(2,3)11-12-19-17(21)10-7-15-5-8-16(9-6-15)20-13-4-14-24(20,22)23/h5-10H,4,11-14H2,1-3H3,(H,19,21)/b10-7+.
What are the key properties of (E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide?
(E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide has a molecular weight of 350.48 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 34711316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).