methyl 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoate

C21H16N2O4S — CID 10046032

IUPACmethyl 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)/C=C/c1ccc(C(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H16N2O4S/c1-27-20(26)17-5-3-2-4-16(17)18(24)11-8-14-6-9-15(10-7-14)19(25)23-21-22-12-13-28-21/h2-13H,1H3,(H,22,23,25)/b11-8+
InChIKeyLIQUNPPSUNHKTK-DHZHZOJOSA-N
MW392.44 g/mol
LogP4.08
Rot. Bonds6

About methyl 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoate

methyl 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoate (PubChem CID 10046032) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is methyl 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoate
PubChem CID10046032
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Namemethyl 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)/C=C/c1ccc(C(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H16N2O4S/c1-27-20(26)17-5-3-2-4-16(17)18(24)11-8-14-6-9-15(10-7-14)19(25)23-21-22-12-13-28-21/h2-13H,1H3,(H,22,23,25)/b11-8+
InChIKeyLIQUNPPSUNHKTK-DHZHZOJOSA-N
XLogP4.08
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoate?
The IUPAC name of methyl 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoate (CID 10046032) is methyl 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoate?
The canonical SMILES for methyl 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoate is COC(=O)c1ccccc1C(=O)/C=C/c1ccc(C(=O)Nc2nccs2)cc1.
What is the InChIKey of methyl 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoate?
The InChIKey is LIQUNPPSUNHKTK-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-27-20(26)17-5-3-2-4-16(17)18(24)11-8-14-6-9-15(10-7-14)19(25)23-21-22-12-13-28-21/h2-13H,1H3,(H,22,23,25)/b11-8+.
What are the key properties of methyl 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoate?
methyl 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoate has a molecular weight of 392.44 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoate is sourced from PubChem (CID 10046032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).