(2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate

C16H17FN2O4S — CID 153362293

IUPAC(2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate
SMILESCCN(CCC(=O)OC)c1ncc(C(=O)Oc2ccccc2F)s1
InChIInChI=1S/C16H17FN2O4S/c1-3-19(9-8-14(20)22-2)16-18-10-13(24-16)15(21)23-12-7-5-4-6-11(12)17/h4-7,10H,3,8-9H2,1-2H3
InChIKeyKBEQWQSGUQRNDS-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.89
Rot. Bonds7

About (2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate

(2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 153362293) has the molecular formula C16H17FN2O4S and a molecular weight of 352.39 g/mol. Its IUPAC name is (2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID153362293
Molecular FormulaC16H17FN2O4S
Molecular Weight352.39 g/mol
Exact Mass352.09
IUPAC Name(2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate
SMILESCCN(CCC(=O)OC)c1ncc(C(=O)Oc2ccccc2F)s1
InChIInChI=1S/C16H17FN2O4S/c1-3-19(9-8-14(20)22-2)16-18-10-13(24-16)15(21)23-12-7-5-4-6-11(12)17/h4-7,10H,3,8-9H2,1-2H3
InChIKeyKBEQWQSGUQRNDS-UHFFFAOYSA-N
XLogP2.89
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of (2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate (CID 153362293) is (2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for (2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate is CCN(CCC(=O)OC)c1ncc(C(=O)Oc2ccccc2F)s1.
What is the InChIKey of (2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is KBEQWQSGUQRNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4S/c1-3-19(9-8-14(20)22-2)16-18-10-13(24-16)15(21)23-12-7-5-4-6-11(12)17/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of (2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate?
(2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 153362293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).