2-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide

C27H31F5N4O7S3 — CID 59872401

IUPAC2-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide
SMILESCCCCN1C(=O)C(=C/C=C/C=C2\Oc3ccccc3N2CCS(=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/h7-14,25H,3-6,15-18H2,1-2H3/b10-7+,22-14-
InChIKeyBUGUESXYCQJXMO-MHSAYKSISA-N
MW714.76 g/mol
LogP5.24
Rot. Bonds14

About 2-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide

2-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide (PubChem CID 59872401) has the molecular formula C27H31F5N4O7S3 and a molecular weight of 714.76 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide.

Molecular Properties

Compound Name2-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide
PubChem CID59872401
Molecular FormulaC27H31F5N4O7S3
Molecular Weight714.76 g/mol
Exact Mass714.13
IUPAC Name2-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide
SMILESCCCCN1C(=O)C(=C/C=C/C=C2\Oc3ccccc3N2CCS(=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/h7-14,25H,3-6,15-18H2,1-2H3/b10-7+,22-14-
InChIKeyBUGUESXYCQJXMO-MHSAYKSISA-N
XLogP5.24
TPSA125.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.76
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide?
The IUPAC name of 2-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide (CID 59872401) is 2-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide.
What is the SMILES notation for 2-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide?
The canonical SMILES for 2-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide is CCCCN1C(=O)C(=C/C=C/C=C2\Oc3ccccc3N2CCS(=O)(=O)N=S(=O)(OC(F)F)C(F)(F)F)C(=O)N(CCCC)C1=S.
What is the InChIKey of 2-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide?
The InChIKey is BUGUESXYCQJXMO-MHSAYKSISA-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/h7-14,25H,3-6,15-18H2,1-2H3/b10-7+,22-14-.
What are the key properties of 2-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide?
2-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide has a molecular weight of 714.76 g/mol, XLogP of 5.24, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]-N-[difluoromethoxy-oxo-(trifluoromethyl)-λ6-sulfanylidene]ethanesulfonamide is sourced from PubChem (CID 59872401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).