[2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]phenyl] prop-2-enoate

C21H18N2O5S2 — CID 87985554

IUPAC[2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1-c1nc(NC(C)=O)sc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H18N2O5S2/c1-4-18(25)28-17-8-6-5-7-16(17)19-20(29-21(23-19)22-13(2)24)14-9-11-15(12-10-14)30(3,26)27/h4-12H,1H2,2-3H3,(H,22,23,24)
InChIKeyRAGQTCBSNHVUKI-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.93
Rot. Bonds6

About [2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]phenyl] prop-2-enoate

[2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]phenyl] prop-2-enoate (PubChem CID 87985554) has the molecular formula C21H18N2O5S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is [2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]phenyl] prop-2-enoate
PubChem CID87985554
Molecular FormulaC21H18N2O5S2
Molecular Weight442.52 g/mol
Exact Mass442.07
IUPAC Name[2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1-c1nc(NC(C)=O)sc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H18N2O5S2/c1-4-18(25)28-17-8-6-5-7-16(17)19-20(29-21(23-19)22-13(2)24)14-9-11-15(12-10-14)30(3,26)27/h4-12H,1H2,2-3H3,(H,22,23,24)
InChIKeyRAGQTCBSNHVUKI-UHFFFAOYSA-N
XLogP3.93
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.93
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-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]phenyl] prop-2-enoate?
The IUPAC name of [2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]phenyl] prop-2-enoate (CID 87985554) is [2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]phenyl] prop-2-enoate.
What is the SMILES notation for [2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]phenyl] prop-2-enoate?
The canonical SMILES for [2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccccc1-c1nc(NC(C)=O)sc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]phenyl] prop-2-enoate?
The InChIKey is RAGQTCBSNHVUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S2/c1-4-18(25)28-17-8-6-5-7-16(17)19-20(29-21(23-19)22-13(2)24)14-9-11-15(12-10-14)30(3,26)27/h4-12H,1H2,2-3H3,(H,22,23,24).
What are the key properties of [2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]phenyl] prop-2-enoate?
[2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]phenyl] prop-2-enoate has a molecular weight of 442.52 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]phenyl] prop-2-enoate is sourced from PubChem (CID 87985554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).