(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide

C23H23N3O5S2 — CID 6216223

IUPAC(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cs1
InChIInChI=1S/C23H23N3O5S2/c1-17(27)26(19-6-3-2-4-7-19)23-24-18(15-32-23)9-10-22(28)25(14-21-8-5-12-31-21)20-11-13-33(29,30)16-20/h2-10,12,15,20H,11,13-14,16H2,1H3/b10-9+
InChIKeyAPVPCRQFDDRHLZ-MDZDMXLPSA-N
MW485.59 g/mol
LogP3.65
Rot. Bonds7

About (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide

(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 6216223) has the molecular formula C23H23N3O5S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID6216223
Molecular FormulaC23H23N3O5S2
Molecular Weight485.59 g/mol
Exact Mass485.11
IUPAC Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cs1
InChIInChI=1S/C23H23N3O5S2/c1-17(27)26(19-6-3-2-4-7-19)23-24-18(15-32-23)9-10-22(28)25(14-21-8-5-12-31-21)20-11-13-33(29,30)16-20/h2-10,12,15,20H,11,13-14,16H2,1H3/b10-9+
InChIKeyAPVPCRQFDDRHLZ-MDZDMXLPSA-N
XLogP3.65
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 42886385
3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3433782
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 40810630
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-ethyl-N-phenylprop-2-enamide
CID 55363317
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)benzamide
CID 7546676
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(oxan-4-yl)prop-2-enamide
CID 71890280
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 76856850
(Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-ethynylphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 98477799
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 33095170
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 33094746
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 3759925
(Z)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 18818254

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide (CID 6216223) is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide is CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cs1.
What is the InChIKey of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is APVPCRQFDDRHLZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H23N3O5S2/c1-17(27)26(19-6-3-2-4-7-19)23-24-18(15-32-23)9-10-22(28)25(14-21-8-5-12-31-21)20-11-13-33(29,30)16-20/h2-10,12,15,20H,11,13-14,16H2,1H3/b10-9+.
What are the key properties of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 485.59 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 6216223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).