(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)prop-2-enamide

C23H25N3O2S2 — CID 55777793

IUPAC(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)prop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NC(c2cccs2)C(C)(C)C)cs1
InChIInChI=1S/C23H25N3O2S2/c1-16(27)26(18-9-6-5-7-10-18)22-24-17(15-30-22)12-13-20(28)25-21(23(2,3)4)19-11-8-14-29-19/h5-15,21H,1-4H3,(H,25,28)/b13-12+
InChIKeyLNFVCSSMJPBTGX-OUKQBFOZSA-N
MW439.61 g/mol
LogP5.81
Rot. Bonds6

About (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)prop-2-enamide

(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)prop-2-enamide (PubChem CID 55777793) has the molecular formula C23H25N3O2S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)prop-2-enamide
PubChem CID55777793
Molecular FormulaC23H25N3O2S2
Molecular Weight439.61 g/mol
Exact Mass439.14
IUPAC Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)prop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NC(c2cccs2)C(C)(C)C)cs1
InChIInChI=1S/C23H25N3O2S2/c1-16(27)26(18-9-6-5-7-10-18)22-24-17(15-30-22)12-13-20(28)25-21(23(2,3)4)19-11-8-14-29-19/h5-15,21H,1-4H3,(H,25,28)/b13-12+
InChIKeyLNFVCSSMJPBTGX-OUKQBFOZSA-N
XLogP5.81
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.61
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)prop-2-enamide (CID 55777793) is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)prop-2-enamide is CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NC(c2cccs2)C(C)(C)C)cs1.
What is the InChIKey of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)prop-2-enamide?
The InChIKey is LNFVCSSMJPBTGX-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H25N3O2S2/c1-16(27)26(18-9-6-5-7-10-18)22-24-17(15-30-22)12-13-20(28)25-21(23(2,3)4)19-11-8-14-29-19/h5-15,21H,1-4H3,(H,25,28)/b13-12+.
What are the key properties of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)prop-2-enamide?
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)prop-2-enamide has a molecular weight of 439.61 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)prop-2-enamide is sourced from PubChem (CID 55777793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).