(4S,5R,6Z)-5-benzoyl-6-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

C23H15Cl2F3N2O4 — CID 98194530

IUPAC(4S,5R,6Z)-5-benzoyl-6-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C23H15Cl2F3N2O4/c24-15-8-4-7-14(19(15)25)17-10-9-13(34-17)11-16-18(20(31)12-5-2-1-3-6-12)22(33,23(26,27)28)30-21(32)29-16/h1-11,18,33H,(H2,29,30,32)/b16-11-/t18-,22-/m0/s1
InChIKeyPMTXGVBITKHZLP-QAWLXJPGSA-N
MW511.28 g/mol
LogP5.66
Rot. Bonds4

About (4S,5R,6Z)-5-benzoyl-6-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

(4S,5R,6Z)-5-benzoyl-6-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 98194530) has the molecular formula C23H15Cl2F3N2O4 and a molecular weight of 511.28 g/mol. Its IUPAC name is (4S,5R,6Z)-5-benzoyl-6-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5R,6Z)-5-benzoyl-6-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID98194530
Molecular FormulaC23H15Cl2F3N2O4
Molecular Weight511.28 g/mol
Exact Mass510.04
IUPAC Name(4S,5R,6Z)-5-benzoyl-6-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C23H15Cl2F3N2O4/c24-15-8-4-7-14(19(15)25)17-10-9-13(34-17)11-16-18(20(31)12-5-2-1-3-6-12)22(33,23(26,27)28)30-21(32)29-16/h1-11,18,33H,(H2,29,30,32)/b16-11-/t18-,22-/m0/s1
InChIKeyPMTXGVBITKHZLP-QAWLXJPGSA-N
XLogP5.66
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.28
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5R,6R)-5-benzoyl-6-[5-(2,3-dichlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51447708
4-chloro-N-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137124326
(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-phenylimino-1,3-thiazolidin-2-one
CID 135782284
(Z)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 94034259
3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 3124816
4-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6534495
(Z)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 726351
(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 2180986
(4R,5S,6S)-5-benzoyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1390094
(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1114703
5-benzoyl-6-[5-(4-chlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 2918088
(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135451147

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6Z)-5-benzoyl-6-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5R,6Z)-5-benzoyl-6-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 98194530) is (4S,5R,6Z)-5-benzoyl-6-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5R,6Z)-5-benzoyl-6-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5R,6Z)-5-benzoyl-6-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1N/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1.
What is the InChIKey of (4S,5R,6Z)-5-benzoyl-6-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is PMTXGVBITKHZLP-QAWLXJPGSA-N. The full InChI is InChI=1S/C23H15Cl2F3N2O4/c24-15-8-4-7-14(19(15)25)17-10-9-13(34-17)11-16-18(20(31)12-5-2-1-3-6-12)22(33,23(26,27)28)30-21(32)29-16/h1-11,18,33H,(H2,29,30,32)/b16-11-/t18-,22-/m0/s1.
What are the key properties of (4S,5R,6Z)-5-benzoyl-6-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5R,6Z)-5-benzoyl-6-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 511.28 g/mol, XLogP of 5.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6Z)-5-benzoyl-6-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 98194530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).