2-(4-chloro-3-fluoroanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide

C15H17ClFN3O2S — CID 155561235

IUPAC2-(4-chloro-3-fluoroanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide
SMILESCCOCCCNC(=O)c1csc(Nc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C15H17ClFN3O2S/c1-2-22-7-3-6-18-14(21)13-9-23-15(20-13)19-10-4-5-11(16)12(17)8-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,21)(H,19,20)
InChIKeyWMGKJIHEMJQGPS-UHFFFAOYSA-N
MW357.84 g/mol
LogP3.84
Rot. Bonds8

About 2-(4-chloro-3-fluoroanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide

2-(4-chloro-3-fluoroanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide (PubChem CID 155561235) has the molecular formula C15H17ClFN3O2S and a molecular weight of 357.84 g/mol. Its IUPAC name is 2-(4-chloro-3-fluoroanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluoroanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide
PubChem CID155561235
Molecular FormulaC15H17ClFN3O2S
Molecular Weight357.84 g/mol
Exact Mass357.07
IUPAC Name2-(4-chloro-3-fluoroanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide
SMILESCCOCCCNC(=O)c1csc(Nc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C15H17ClFN3O2S/c1-2-22-7-3-6-18-14(21)13-9-23-15(20-13)19-10-4-5-11(16)12(17)8-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,21)(H,19,20)
InChIKeyWMGKJIHEMJQGPS-UHFFFAOYSA-N
XLogP3.84
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluoroanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-chloro-3-fluoroanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide (CID 155561235) is 2-(4-chloro-3-fluoroanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-chloro-3-fluoroanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-chloro-3-fluoroanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide is CCOCCCNC(=O)c1csc(Nc2ccc(Cl)c(F)c2)n1.
What is the InChIKey of 2-(4-chloro-3-fluoroanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide?
The InChIKey is WMGKJIHEMJQGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O2S/c1-2-22-7-3-6-18-14(21)13-9-23-15(20-13)19-10-4-5-11(16)12(17)8-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 2-(4-chloro-3-fluoroanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide?
2-(4-chloro-3-fluoroanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 357.84 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluoroanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155561235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).