ethyl 2-[cyclopropyl-(4-methoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C18H17F3N2O4S — CID 17026435

IUPACethyl 2-[cyclopropyl-(4-methoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(C(=O)c2ccc(OC)cc2)C2CC2)nc1C(F)(F)F
InChIInChI=1S/C18H17F3N2O4S/c1-3-27-16(25)13-14(18(19,20)21)22-17(28-13)23(11-6-7-11)15(24)10-4-8-12(26-2)9-5-10/h4-5,8-9,11H,3,6-7H2,1-2H3
InChIKeyBHNIYFPJIAFRAV-UHFFFAOYSA-N
MW414.41 g/mol
LogP4.16
Rot. Bonds6

About ethyl 2-[cyclopropyl-(4-methoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-[cyclopropyl-(4-methoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 17026435) has the molecular formula C18H17F3N2O4S and a molecular weight of 414.41 g/mol. Its IUPAC name is ethyl 2-[cyclopropyl-(4-methoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[cyclopropyl-(4-methoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID17026435
Molecular FormulaC18H17F3N2O4S
Molecular Weight414.41 g/mol
Exact Mass414.09
IUPAC Nameethyl 2-[cyclopropyl-(4-methoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(C(=O)c2ccc(OC)cc2)C2CC2)nc1C(F)(F)F
InChIInChI=1S/C18H17F3N2O4S/c1-3-27-16(25)13-14(18(19,20)21)22-17(28-13)23(11-6-7-11)15(24)10-4-8-12(26-2)9-5-10/h4-5,8-9,11H,3,6-7H2,1-2H3
InChIKeyBHNIYFPJIAFRAV-UHFFFAOYSA-N
XLogP4.16
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[cyclopropyl-(4-methoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[cyclopropyl-(4-methoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 17026435) is ethyl 2-[cyclopropyl-(4-methoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[cyclopropyl-(4-methoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[cyclopropyl-(4-methoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(C(=O)c2ccc(OC)cc2)C2CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[cyclopropyl-(4-methoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is BHNIYFPJIAFRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4S/c1-3-27-16(25)13-14(18(19,20)21)22-17(28-13)23(11-6-7-11)15(24)10-4-8-12(26-2)9-5-10/h4-5,8-9,11H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-[cyclopropyl-(4-methoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[cyclopropyl-(4-methoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 414.41 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[cyclopropyl-(4-methoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 17026435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).