[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 2-methylquinoline-4-carboxylate

C16H13N3O3S — CID 2166024

IUPAC[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2nccs2)c2ccccc2n1
InChIInChI=1S/C16H13N3O3S/c1-10-8-12(11-4-2-3-5-13(11)18-10)15(21)22-9-14(20)19-16-17-6-7-23-16/h2-8H,9H2,1H3,(H,17,19,20)
InChIKeyOTLGNMHZBYNART-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.80
Rot. Bonds4

About [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 2-methylquinoline-4-carboxylate

[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 2-methylquinoline-4-carboxylate (PubChem CID 2166024) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 2-methylquinoline-4-carboxylate
PubChem CID2166024
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2nccs2)c2ccccc2n1
InChIInChI=1S/C16H13N3O3S/c1-10-8-12(11-4-2-3-5-13(11)18-10)15(21)22-9-14(20)19-16-17-6-7-23-16/h2-8H,9H2,1H3,(H,17,19,20)
InChIKeyOTLGNMHZBYNART-UHFFFAOYSA-N
XLogP2.80
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 2-methylquinoline-4-carboxylate?
The IUPAC name of [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 2-methylquinoline-4-carboxylate (CID 2166024) is [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 2-methylquinoline-4-carboxylate?
The canonical SMILES for [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2nccs2)c2ccccc2n1.
What is the InChIKey of [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 2-methylquinoline-4-carboxylate?
The InChIKey is OTLGNMHZBYNART-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-10-8-12(11-4-2-3-5-13(11)18-10)15(21)22-9-14(20)19-16-17-6-7-23-16/h2-8H,9H2,1H3,(H,17,19,20).
What are the key properties of [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 2-methylquinoline-4-carboxylate?
[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 2-methylquinoline-4-carboxylate has a molecular weight of 327.37 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 2166024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).