ethyl 2-[2-[2-[[3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C21H20BrF4N5O3S — CID 168625288

About ethyl 2-[2-[2-[[3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168625288) has the molecular formula C21H20BrF4N5O3S and a molecular weight of 578.39 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[[3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 168625288
• Molecular Formula: C21H20BrF4N5O3S
• Molecular Weight: 578.39 g/mol
• Exact Mass: 577.04
• IUPAC Name: ethyl 2-[2-[2-[[3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2ccc(OC)c(Cn3nc(C(F)F)c(Br)c3C(F)F)c2)n1
• InChI: InChI=1S/C21H20BrF4N5O3S/c1-3-34-15(32)7-13-10-35-21(28-13)29-27-8-11-4-5-14(33-2)12(6-11)9-31-18(20(25)26)16(22)17(30-31)19(23)24/h4-6,8,10,19-20H,3,7,9H2,1-2H3,(H,28,29)
• InChIKey: JDPUQYHZPMKTIP-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.39
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[[3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168625288) is ethyl 2-[2-[2-[[3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[2-[[3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[2-[[3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(OC)c(Cn3nc(C(F)F)c(Br)c3C(F)F)c2)n1.

What is the InChIKey of ethyl 2-[2-[2-[[3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The InChIKey is JDPUQYHZPMKTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF4N5O3S/c1-3-34-15(32)7-13-10-35-21(28-13)29-27-8-11-4-5-14(33-2)12(6-11)9-31-18(20(25)26)16(22)17(30-31)19(23)24/h4-6,8,10,19-20H,3,7,9H2,1-2H3,(H,28,29).

What are the key properties of ethyl 2-[2-[2-[[3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[2-[[3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 578.39 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[[3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168625288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).