ethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate

C23H32N2O4S — CID 42663835

IUPACethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCCc1ccc(C(=O)N(CCOC)Cc2nc(C(=O)OCC)cs2)cc1
InChIInChI=1S/C23H32N2O4S/c1-4-6-7-8-9-18-10-12-19(13-11-18)22(26)25(14-15-28-3)16-21-24-20(17-30-21)23(27)29-5-2/h10-13,17H,4-9,14-16H2,1-3H3
InChIKeyAGNMVJBOTHPKBZ-UHFFFAOYSA-N
MW432.59 g/mol
LogP4.73
Rot. Bonds13

About ethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 42663835) has the molecular formula C23H32N2O4S and a molecular weight of 432.59 g/mol. Its IUPAC name is ethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID42663835
Molecular FormulaC23H32N2O4S
Molecular Weight432.59 g/mol
Exact Mass432.21
IUPAC Nameethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCCc1ccc(C(=O)N(CCOC)Cc2nc(C(=O)OCC)cs2)cc1
InChIInChI=1S/C23H32N2O4S/c1-4-6-7-8-9-18-10-12-19(13-11-18)22(26)25(14-15-28-3)16-21-24-20(17-30-21)23(27)29-5-2/h10-13,17H,4-9,14-16H2,1-3H3
InChIKeyAGNMVJBOTHPKBZ-UHFFFAOYSA-N
XLogP4.73
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 42663835) is ethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCCCCCc1ccc(C(=O)N(CCOC)Cc2nc(C(=O)OCC)cs2)cc1.
What is the InChIKey of ethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is AGNMVJBOTHPKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4S/c1-4-6-7-8-9-18-10-12-19(13-11-18)22(26)25(14-15-28-3)16-21-24-20(17-30-21)23(27)29-5-2/h10-13,17H,4-9,14-16H2,1-3H3.
What are the key properties of ethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 432.59 g/mol, XLogP of 4.73, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 42663835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).