(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide

C18H20N4O3S — CID 108824931

IUPAC(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccccc1NC(=O)/C(C#N)=C\NCCN1C(=O)CSC1=O
InChIInChI=1S/C18H20N4O3S/c1-12(2)14-5-3-4-6-15(14)21-17(24)13(9-19)10-20-7-8-22-16(23)11-26-18(22)25/h3-6,10,12,20H,7-8,11H2,1-2H3,(H,21,24)/b13-10-
InChIKeyHOPMCEGVUUGQSK-RAXLEYEMSA-N
MW372.45 g/mol
LogP2.44
Rot. Bonds7

About (Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide

(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide (PubChem CID 108824931) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide
PubChem CID108824931
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccccc1NC(=O)/C(C#N)=C\NCCN1C(=O)CSC1=O
InChIInChI=1S/C18H20N4O3S/c1-12(2)14-5-3-4-6-15(14)21-17(24)13(9-19)10-20-7-8-22-16(23)11-26-18(22)25/h3-6,10,12,20H,7-8,11H2,1-2H3,(H,21,24)/b13-10-
InChIKeyHOPMCEGVUUGQSK-RAXLEYEMSA-N
XLogP2.44
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(2-propan-2-ylphenyl)oxamide
CID 108500644
(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824885
2-[[(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846465
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824673
ethyl 3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]propanoate
CID 108824946
2-cyano-3-(2,2-dimethoxyethylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 171152539
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824970
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enenitrile
CID 108832739
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824889
(Z)-2-cyano-3-(2-methylanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824639
(E)-2-cyano-3-phenyl-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 19169428
(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824956

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide (CID 108824931) is (Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccccc1NC(=O)/C(C#N)=C\NCCN1C(=O)CSC1=O.
What is the InChIKey of (Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is HOPMCEGVUUGQSK-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-12(2)14-5-3-4-6-15(14)21-17(24)13(9-19)10-20-7-8-22-16(23)11-26-18(22)25/h3-6,10,12,20H,7-8,11H2,1-2H3,(H,21,24)/b13-10-.
What are the key properties of (Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 372.45 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 108824931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).