2-[2-[4-(1,3-dibutyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide

C27H31F5N4O7S3 — CID 90860178

IUPAC2-[2-[4-(1,3-dibutyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide
SMILESCCCCn1c(O)c(C=C=CC=C2Oc3ccccc3N2CCS(=O)(=O)N=S(=O)(OC(F)F)C(F)(F)F)c(=O)n(CCCC)c1=S
InChIInChI=1S/C27H31F5N4O7S3/c1-3-5-15-35-23(37)19(24(38)36(26(35)44)16-6-4-2)11-7-10-14-22-34(20-12-8-9-13-21(20)42-22)17-18-45(39,40)33-46(41,27(30,31)32)43-25(28)29/h8-14,25,37H,3-6,15-18H2,1-2H3
InChIKeyDSFYNLYPXJGBJZ-UHFFFAOYSA-N
MW714.76 g/mol
LogP6.07
Rot. Bonds14

About 2-[2-[4-(1,3-dibutyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide

2-[2-[4-(1,3-dibutyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide (PubChem CID 90860178) has the molecular formula C27H31F5N4O7S3 and a molecular weight of 714.76 g/mol. Its IUPAC name is 2-[2-[4-(1,3-dibutyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide.

Molecular Properties

Compound Name2-[2-[4-(1,3-dibutyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide
PubChem CID90860178
Molecular FormulaC27H31F5N4O7S3
Molecular Weight714.76 g/mol
Exact Mass714.13
IUPAC Name2-[2-[4-(1,3-dibutyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide
SMILESCCCCn1c(O)c(C=C=CC=C2Oc3ccccc3N2CCS(=O)(=O)N=S(=O)(OC(F)F)C(F)(F)F)c(=O)n(CCCC)c1=S
InChIInChI=1S/C27H31F5N4O7S3/c1-3-5-15-35-23(37)19(24(38)36(26(35)44)16-6-4-2)11-7-10-14-22-34(20-12-8-9-13-21(20)42-22)17-18-45(39,40)33-46(41,27(30,31)32)43-25(28)29/h8-14,25,37H,3-6,15-18H2,1-2H3
InChIKeyDSFYNLYPXJGBJZ-UHFFFAOYSA-N
XLogP6.07
TPSA132.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.76
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,3-dibutyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide?
The IUPAC name of 2-[2-[4-(1,3-dibutyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide (CID 90860178) is 2-[2-[4-(1,3-dibutyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide.
What is the SMILES notation for 2-[2-[4-(1,3-dibutyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide?
The canonical SMILES for 2-[2-[4-(1,3-dibutyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide is CCCCn1c(O)c(C=C=CC=C2Oc3ccccc3N2CCS(=O)(=O)N=S(=O)(OC(F)F)C(F)(F)F)c(=O)n(CCCC)c1=S.
What is the InChIKey of 2-[2-[4-(1,3-dibutyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide?
The InChIKey is DSFYNLYPXJGBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F5N4O7S3/c1-3-5-15-35-23(37)19(24(38)36(26(35)44)16-6-4-2)11-7-10-14-22-34(20-12-8-9-13-21(20)42-22)17-18-45(39,40)33-46(41,27(30,31)32)43-25(28)29/h8-14,25,37H,3-6,15-18H2,1-2H3.
What are the key properties of 2-[2-[4-(1,3-dibutyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide?
2-[2-[4-(1,3-dibutyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide has a molecular weight of 714.76 g/mol, XLogP of 6.07, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1,3-dibutyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)buta-2,3-dienylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide is sourced from PubChem (CID 90860178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).