(4-propan-2-ylphenyl)methyl (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoate

C24H24N2O3S — CID 7850536

IUPAC(4-propan-2-ylphenyl)methyl (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoate
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)OCc2ccc(C(C)C)cc2)cs1
InChIInChI=1S/C24H24N2O3S/c1-17(2)20-11-9-19(10-12-20)15-29-23(28)14-13-21-16-30-24(25-21)26(18(3)27)22-7-5-4-6-8-22/h4-14,16-17H,15H2,1-3H3/b14-13+
InChIKeyXLABJRAHHGBUHA-BUHFOSPRSA-N
MW420.53 g/mol
LogP5.71
Rot. Bonds7

About (4-propan-2-ylphenyl)methyl (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoate

(4-propan-2-ylphenyl)methyl (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoate (PubChem CID 7850536) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is (4-propan-2-ylphenyl)methyl (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl)methyl (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoate
PubChem CID7850536
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name(4-propan-2-ylphenyl)methyl (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoate
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)OCc2ccc(C(C)C)cc2)cs1
InChIInChI=1S/C24H24N2O3S/c1-17(2)20-11-9-19(10-12-20)15-29-23(28)14-13-21-16-30-24(25-21)26(18(3)27)22-7-5-4-6-8-22/h4-14,16-17H,15H2,1-3H3/b14-13+
InChIKeyXLABJRAHHGBUHA-BUHFOSPRSA-N
XLogP5.71
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.71
H-Bond Donors ≤ 50
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 (4-propan-2-ylphenyl)methyl (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoate?
The IUPAC name of (4-propan-2-ylphenyl)methyl (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoate (CID 7850536) is (4-propan-2-ylphenyl)methyl (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoate.
What is the SMILES notation for (4-propan-2-ylphenyl)methyl (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoate?
The canonical SMILES for (4-propan-2-ylphenyl)methyl (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoate is CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)OCc2ccc(C(C)C)cc2)cs1.
What is the InChIKey of (4-propan-2-ylphenyl)methyl (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoate?
The InChIKey is XLABJRAHHGBUHA-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-17(2)20-11-9-19(10-12-20)15-29-23(28)14-13-21-16-30-24(25-21)26(18(3)27)22-7-5-4-6-8-22/h4-14,16-17H,15H2,1-3H3/b14-13+.
What are the key properties of (4-propan-2-ylphenyl)methyl (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoate?
(4-propan-2-ylphenyl)methyl (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoate has a molecular weight of 420.53 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl)methyl (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoate is sourced from PubChem (CID 7850536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).