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

C16H19ClFN3O2S — CID 155548983

IUPAC2-(4-chloro-3-fluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)OCCCNC(=O)c1csc(Nc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C16H19ClFN3O2S/c1-10(2)23-7-3-6-19-15(22)14-9-24-16(21-14)20-11-4-5-12(17)13(18)8-11/h4-5,8-10H,3,6-7H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyXSZSVMLDPLMBOT-UHFFFAOYSA-N
MW371.87 g/mol
LogP4.22
Rot. Bonds8

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

2-(4-chloro-3-fluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide (PubChem CID 155548983) has the molecular formula C16H19ClFN3O2S and a molecular weight of 371.87 g/mol. Its IUPAC name is 2-(4-chloro-3-fluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide
PubChem CID155548983
Molecular FormulaC16H19ClFN3O2S
Molecular Weight371.87 g/mol
Exact Mass371.09
IUPAC Name2-(4-chloro-3-fluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)OCCCNC(=O)c1csc(Nc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C16H19ClFN3O2S/c1-10(2)23-7-3-6-19-15(22)14-9-24-16(21-14)20-11-4-5-12(17)13(18)8-11/h4-5,8-10H,3,6-7H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyXSZSVMLDPLMBOT-UHFFFAOYSA-N
XLogP4.22
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 54.22
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-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-chloro-3-fluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide (CID 155548983) is 2-(4-chloro-3-fluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-chloro-3-fluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-chloro-3-fluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide is CC(C)OCCCNC(=O)c1csc(Nc2ccc(Cl)c(F)c2)n1.
What is the InChIKey of 2-(4-chloro-3-fluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide?
The InChIKey is XSZSVMLDPLMBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O2S/c1-10(2)23-7-3-6-19-15(22)14-9-24-16(21-14)20-11-4-5-12(17)13(18)8-11/h4-5,8-10H,3,6-7H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 2-(4-chloro-3-fluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide?
2-(4-chloro-3-fluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 371.87 g/mol, XLogP of 4.22, 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-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155548983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).