ethyl 2-[2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate

C18H15ClF4N4O4S — CID 19413795

IUPACethyl 2-[2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2ccc(Cn3nc(C(F)F)c(Cl)c3C(F)F)o2)n1
InChIInChI=1S/C18H15ClF4N4O4S/c1-2-30-11(28)5-8-7-32-18(24-8)25-17(29)10-4-3-9(31-10)6-27-14(16(22)23)12(19)13(26-27)15(20)21/h3-4,7,15-16H,2,5-6H2,1H3,(H,24,25,29)
InChIKeyQWVYQTDGXRVERD-UHFFFAOYSA-N
MW494.85 g/mol
LogP4.87
Rot. Bonds9

About ethyl 2-[2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 19413795) has the molecular formula C18H15ClF4N4O4S and a molecular weight of 494.85 g/mol. Its IUPAC name is ethyl 2-[2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID19413795
Molecular FormulaC18H15ClF4N4O4S
Molecular Weight494.85 g/mol
Exact Mass494.04
IUPAC Nameethyl 2-[2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2ccc(Cn3nc(C(F)F)c(Cl)c3C(F)F)o2)n1
InChIInChI=1S/C18H15ClF4N4O4S/c1-2-30-11(28)5-8-7-32-18(24-8)25-17(29)10-4-3-9(31-10)6-27-14(16(22)23)12(19)13(26-27)15(20)21/h3-4,7,15-16H,2,5-6H2,1H3,(H,24,25,29)
InChIKeyQWVYQTDGXRVERD-UHFFFAOYSA-N
XLogP4.87
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.85
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 19413795) is ethyl 2-[2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2ccc(Cn3nc(C(F)F)c(Cl)c3C(F)F)o2)n1.
What is the InChIKey of ethyl 2-[2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is QWVYQTDGXRVERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF4N4O4S/c1-2-30-11(28)5-8-7-32-18(24-8)25-17(29)10-4-3-9(31-10)6-27-14(16(22)23)12(19)13(26-27)15(20)21/h3-4,7,15-16H,2,5-6H2,1H3,(H,24,25,29).
What are the key properties of ethyl 2-[2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 494.85 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19413795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).