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

C19H23N3O2S — CID 29204736

IUPAC(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-methylbutyl)prop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NCCC(C)C)cs1
InChIInChI=1S/C19H23N3O2S/c1-14(2)11-12-20-18(24)10-9-16-13-25-19(21-16)22(15(3)23)17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3,(H,20,24)/b10-9+
InChIKeyFQNOTGDCKXUFNW-MDZDMXLPSA-N
MW357.48 g/mol
LogP4.00
Rot. Bonds7

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

(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-methylbutyl)prop-2-enamide (PubChem CID 29204736) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-methylbutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-methylbutyl)prop-2-enamide
PubChem CID29204736
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-methylbutyl)prop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NCCC(C)C)cs1
InChIInChI=1S/C19H23N3O2S/c1-14(2)11-12-20-18(24)10-9-16-13-25-19(21-16)22(15(3)23)17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3,(H,20,24)/b10-9+
InChIKeyFQNOTGDCKXUFNW-MDZDMXLPSA-N
XLogP4.00
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-methylbutyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-methylbutyl)prop-2-enamide (CID 29204736) is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-methylbutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-methylbutyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-methylbutyl)prop-2-enamide is CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)NCCC(C)C)cs1.
What is the InChIKey of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-methylbutyl)prop-2-enamide?
The InChIKey is FQNOTGDCKXUFNW-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-14(2)11-12-20-18(24)10-9-16-13-25-19(21-16)22(15(3)23)17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3,(H,20,24)/b10-9+.
What are the key properties of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-methylbutyl)prop-2-enamide?
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-methylbutyl)prop-2-enamide has a molecular weight of 357.48 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-methylbutyl)prop-2-enamide is sourced from PubChem (CID 29204736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).