6-[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]hexanoic acid

C21H18Cl2N2O5S — CID 91403696

IUPAC6-[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)C(=Cc2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)NC1=S
InChIInChI=1S/C21H18Cl2N2O5S/c22-12-5-7-14(16(23)10-12)17-8-6-13(30-17)11-15-19(28)24-21(31)25(20(15)29)9-3-1-2-4-18(26)27/h5-8,10-11H,1-4,9H2,(H,26,27)(H,24,28,31)
InChIKeyRQAVWCHOWLNRBG-UHFFFAOYSA-N
MW481.36 g/mol
LogP4.53
Rot. Bonds8

About 6-[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]hexanoic acid

6-[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]hexanoic acid (PubChem CID 91403696) has the molecular formula C21H18Cl2N2O5S and a molecular weight of 481.36 g/mol. Its IUPAC name is 6-[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]hexanoic acid
PubChem CID91403696
Molecular FormulaC21H18Cl2N2O5S
Molecular Weight481.36 g/mol
Exact Mass480.03
IUPAC Name6-[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)C(=Cc2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)NC1=S
InChIInChI=1S/C21H18Cl2N2O5S/c22-12-5-7-14(16(23)10-12)17-8-6-13(30-17)11-15-19(28)24-21(31)25(20(15)29)9-3-1-2-4-18(26)27/h5-8,10-11H,1-4,9H2,(H,26,27)(H,24,28,31)
InChIKeyRQAVWCHOWLNRBG-UHFFFAOYSA-N
XLogP4.53
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.36
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 2277385
4-[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1351934
4-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126196229
(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2248572
6-[5-[[5-(5-chloro-2-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid
CID 72655267
6-[5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 3444181
5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91970215
5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3625340
6-[(5Z)-5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58644667
6-[(5Z)-5-[[5-(4-bromo-2-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58644118
5-[(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-hydroxybenzoic acid
CID 50885149
6-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 11431750

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]hexanoic acid?
The IUPAC name of 6-[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]hexanoic acid (CID 91403696) is 6-[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]hexanoic acid.
What is the SMILES notation for 6-[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]hexanoic acid?
The canonical SMILES for 6-[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)C(=Cc2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)NC1=S.
What is the InChIKey of 6-[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]hexanoic acid?
The InChIKey is RQAVWCHOWLNRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O5S/c22-12-5-7-14(16(23)10-12)17-8-6-13(30-17)11-15-19(28)24-21(31)25(20(15)29)9-3-1-2-4-18(26)27/h5-8,10-11H,1-4,9H2,(H,26,27)(H,24,28,31).
What are the key properties of 6-[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]hexanoic acid?
6-[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]hexanoic acid has a molecular weight of 481.36 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]hexanoic acid is sourced from PubChem (CID 91403696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).