methyl 4-[5-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate

C24H17ClN2O5S — CID 126250432

IUPACmethyl 4-[5-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccccc4Cl)C3=O)o2)c(C)c1
InChIInChI=1S/C24H17ClN2O5S/c1-13-11-14(23(30)31-2)7-9-16(13)20-10-8-15(32-20)12-17-21(28)26-24(33)27(22(17)29)19-6-4-3-5-18(19)25/h3-12H,1-2H3,(H,26,28,33)/b17-12+
InChIKeyACNZJNVZNBMXHH-SFQUDFHCSA-N
MW480.93 g/mol
LogP4.53
Rot. Bonds4

About methyl 4-[5-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate

methyl 4-[5-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate (PubChem CID 126250432) has the molecular formula C24H17ClN2O5S and a molecular weight of 480.93 g/mol. Its IUPAC name is methyl 4-[5-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate
PubChem CID126250432
Molecular FormulaC24H17ClN2O5S
Molecular Weight480.93 g/mol
Exact Mass480.05
IUPAC Namemethyl 4-[5-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccccc4Cl)C3=O)o2)c(C)c1
InChIInChI=1S/C24H17ClN2O5S/c1-13-11-14(23(30)31-2)7-9-16(13)20-10-8-15(32-20)12-17-21(28)26-24(33)27(22(17)29)19-6-4-3-5-18(19)25/h3-12H,1-2H3,(H,26,28,33)/b17-12+
InChIKeyACNZJNVZNBMXHH-SFQUDFHCSA-N
XLogP4.53
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 4-[5-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate with MolForge

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Related Compounds

3-[5-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
CID 2188213
(5E)-1-(2-chlorophenyl)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126253433
4-methyl-3-[5-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126252580
(5E)-1-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126236998
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126110899
5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4002961
methyl 4-[5-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-3-methylbenzoate
CID 2188210
methyl 4-chloro-3-[5-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 126007986
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255726
(5Z)-1-(2-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126239414
methyl 4-[5-[[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 1395472
4-chloro-3-[5-[(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 2177771

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate?
The IUPAC name of methyl 4-[5-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate (CID 126250432) is methyl 4-[5-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[5-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[5-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate is COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccccc4Cl)C3=O)o2)c(C)c1.
What is the InChIKey of methyl 4-[5-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate?
The InChIKey is ACNZJNVZNBMXHH-SFQUDFHCSA-N. The full InChI is InChI=1S/C24H17ClN2O5S/c1-13-11-14(23(30)31-2)7-9-16(13)20-10-8-15(32-20)12-17-21(28)26-24(33)27(22(17)29)19-6-4-3-5-18(19)25/h3-12H,1-2H3,(H,26,28,33)/b17-12+.
What are the key properties of methyl 4-[5-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate?
methyl 4-[5-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate has a molecular weight of 480.93 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate is sourced from PubChem (CID 126250432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).