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

C16H20ClN3O2S — CID 155568444

IUPAC2-(4-chloro-3-methylanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide
SMILESCCOCCCNC(=O)c1csc(Nc2ccc(Cl)c(C)c2)n1
InChIInChI=1S/C16H20ClN3O2S/c1-3-22-8-4-7-18-15(21)14-10-23-16(20-14)19-12-5-6-13(17)11(2)9-12/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyXZJKRMPBARVMBD-UHFFFAOYSA-N
MW353.88 g/mol
LogP4.00
Rot. Bonds8

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

2-(4-chloro-3-methylanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide (PubChem CID 155568444) has the molecular formula C16H20ClN3O2S and a molecular weight of 353.88 g/mol. Its IUPAC name is 2-(4-chloro-3-methylanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide
PubChem CID155568444
Molecular FormulaC16H20ClN3O2S
Molecular Weight353.88 g/mol
Exact Mass353.10
IUPAC Name2-(4-chloro-3-methylanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide
SMILESCCOCCCNC(=O)c1csc(Nc2ccc(Cl)c(C)c2)n1
InChIInChI=1S/C16H20ClN3O2S/c1-3-22-8-4-7-18-15(21)14-10-23-16(20-14)19-12-5-6-13(17)11(2)9-12/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyXZJKRMPBARVMBD-UHFFFAOYSA-N
XLogP4.00
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 54.00
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-methylanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-chloro-3-methylanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide (CID 155568444) is 2-(4-chloro-3-methylanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-chloro-3-methylanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-chloro-3-methylanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide is CCOCCCNC(=O)c1csc(Nc2ccc(Cl)c(C)c2)n1.
What is the InChIKey of 2-(4-chloro-3-methylanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide?
The InChIKey is XZJKRMPBARVMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2S/c1-3-22-8-4-7-18-15(21)14-10-23-16(20-14)19-12-5-6-13(17)11(2)9-12/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 2-(4-chloro-3-methylanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide?
2-(4-chloro-3-methylanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 353.88 g/mol, XLogP of 4.00, 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-methylanilino)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155568444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).