[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate

C27H30N4O3S — CID 16611599

IUPAC[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)/C(C#N)=C/c2cc(C)n(CCC(C)C)c2C)cs1
InChIInChI=1S/C27H30N4O3S/c1-18(2)11-12-30-19(3)13-22(20(30)4)14-23(15-28)26(33)34-16-24-17-35-27(29-24)31(21(5)32)25-9-7-6-8-10-25/h6-10,13-14,17-18H,11-12,16H2,1-5H3/b23-14+
InChIKeyVEDCGHZERHXURR-OEAKJJBVSA-N
MW490.63 g/mol
LogP5.94
Rot. Bonds9

About [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate (PubChem CID 16611599) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
PubChem CID16611599
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)/C(C#N)=C/c2cc(C)n(CCC(C)C)c2C)cs1
InChIInChI=1S/C27H30N4O3S/c1-18(2)11-12-30-19(3)13-22(20(30)4)14-23(15-28)26(33)34-16-24-17-35-27(29-24)31(21(5)32)25-9-7-6-8-10-25/h6-10,13-14,17-18H,11-12,16H2,1-5H3/b23-14+
InChIKeyVEDCGHZERHXURR-OEAKJJBVSA-N
XLogP5.94
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
The IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate (CID 16611599) is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate is CC(=O)N(c1ccccc1)c1nc(COC(=O)/C(C#N)=C/c2cc(C)n(CCC(C)C)c2C)cs1.
What is the InChIKey of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
The InChIKey is VEDCGHZERHXURR-OEAKJJBVSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-18(2)11-12-30-19(3)13-22(20(30)4)14-23(15-28)26(33)34-16-24-17-35-27(29-24)31(21(5)32)25-9-7-6-8-10-25/h6-10,13-14,17-18H,11-12,16H2,1-5H3/b23-14+.
What are the key properties of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate has a molecular weight of 490.63 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 16611599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).