ethyl 2-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

C23H20FN3O4S — CID 156828643

IUPACethyl 2-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)nc1-c1ccccc1
InChIInChI=1S/C23H20FN3O4S/c1-2-31-19(28)18-17(14-6-4-3-5-7-14)26-22(32-18)27-21(30)23(12-13-23)20(29)25-16-10-8-15(24)9-11-16/h3-11H,2,12-13H2,1H3,(H,25,29)(H,26,27,30)
InChIKeyBXDHMKMQHJVPPG-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.48
Rot. Bonds7

About ethyl 2-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 156828643) has the molecular formula C23H20FN3O4S and a molecular weight of 453.50 g/mol. Its IUPAC name is ethyl 2-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID156828643
Molecular FormulaC23H20FN3O4S
Molecular Weight453.50 g/mol
Exact Mass453.12
IUPAC Nameethyl 2-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)nc1-c1ccccc1
InChIInChI=1S/C23H20FN3O4S/c1-2-31-19(28)18-17(14-6-4-3-5-7-14)26-22(32-18)27-21(30)23(12-13-23)20(29)25-16-10-8-15(24)9-11-16/h3-11H,2,12-13H2,1H3,(H,25,29)(H,26,27,30)
InChIKeyBXDHMKMQHJVPPG-UHFFFAOYSA-N
XLogP4.48
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (CID 156828643) is ethyl 2-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is BXDHMKMQHJVPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4S/c1-2-31-19(28)18-17(14-6-4-3-5-7-14)26-22(32-18)27-21(30)23(12-13-23)20(29)25-16-10-8-15(24)9-11-16/h3-11H,2,12-13H2,1H3,(H,25,29)(H,26,27,30).
What are the key properties of ethyl 2-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 156828643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).