[2-[(4-propan-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate

C22H20N2O5S2 — CID 25186114

IUPAC[2-[(4-propan-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESCC(C)S(=O)(=O)c1csc(NC(=O)c2ccccc2OC(=O)/C=C/c2ccccc2)n1
InChIInChI=1S/C22H20N2O5S2/c1-15(2)31(27,28)19-14-30-22(23-19)24-21(26)17-10-6-7-11-18(17)29-20(25)13-12-16-8-4-3-5-9-16/h3-15H,1-2H3,(H,23,24,26)/b13-12+
InChIKeyJCCUBQSPFZJJRX-OUKQBFOZSA-N
MW456.55 g/mol
LogP4.20
Rot. Bonds7

About [2-[(4-propan-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate

[2-[(4-propan-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 25186114) has the molecular formula C22H20N2O5S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is [2-[(4-propan-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(4-propan-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate
PubChem CID25186114
Molecular FormulaC22H20N2O5S2
Molecular Weight456.55 g/mol
Exact Mass456.08
IUPAC Name[2-[(4-propan-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESCC(C)S(=O)(=O)c1csc(NC(=O)c2ccccc2OC(=O)/C=C/c2ccccc2)n1
InChIInChI=1S/C22H20N2O5S2/c1-15(2)31(27,28)19-14-30-22(23-19)24-21(26)17-10-6-7-11-18(17)29-20(25)13-12-16-8-4-3-5-9-16/h3-15H,1-2H3,(H,23,24,26)/b13-12+
InChIKeyJCCUBQSPFZJJRX-OUKQBFOZSA-N
XLogP4.20
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-propan-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-[(4-propan-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate (CID 25186114) is [2-[(4-propan-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[(4-propan-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[(4-propan-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate is CC(C)S(=O)(=O)c1csc(NC(=O)c2ccccc2OC(=O)/C=C/c2ccccc2)n1.
What is the InChIKey of [2-[(4-propan-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is JCCUBQSPFZJJRX-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H20N2O5S2/c1-15(2)31(27,28)19-14-30-22(23-19)24-21(26)17-10-6-7-11-18(17)29-20(25)13-12-16-8-4-3-5-9-16/h3-15H,1-2H3,(H,23,24,26)/b13-12+.
What are the key properties of [2-[(4-propan-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate?
[2-[(4-propan-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 456.55 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-propan-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 25186114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).