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

C24H16ClN2O5S- — CID 2188213

IUPAC3-[5-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
SMILESCc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2/C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)o1
InChIInChI=1S/C24H17ClN2O5S/c1-12-6-7-14(23(30)31)10-16(12)20-9-8-15(32-20)11-17-21(28)26-24(33)27(22(17)29)19-5-3-4-18(25)13(19)2/h3-11H,1-2H3,(H,30,31)(H,26,28,33)/p-1/b17-11-
InChIKeyCHONILMKDCDFRI-BOPFTXTBSA-M
MW479.92 g/mol
LogP3.41
Rot. Bonds4

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

3-[5-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate (PubChem CID 2188213) has the molecular formula C24H16ClN2O5S- and a molecular weight of 479.92 g/mol. Its IUPAC name is 3-[5-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate.

Molecular Properties

Compound Name3-[5-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
PubChem CID2188213
Molecular FormulaC24H16ClN2O5S-
Molecular Weight479.92 g/mol
Exact Mass479.05
IUPAC Name3-[5-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
SMILESCc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2/C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)o1
InChIInChI=1S/C24H17ClN2O5S/c1-12-6-7-14(23(30)31)10-16(12)20-9-8-15(32-20)11-17-21(28)26-24(33)27(22(17)29)19-5-3-4-18(25)13(19)2/h3-11H,1-2H3,(H,30,31)(H,26,28,33)/p-1/b17-11-
InChIKeyCHONILMKDCDFRI-BOPFTXTBSA-M
XLogP3.41
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 53.41
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'}

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Related Compounds

(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126110899
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
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
4-chloro-3-[5-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 2180875
5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4002961
(5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126106867
(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126148431
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
3-[5-[[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 3671199
(5E)-1-(2,3-dimethylphenyl)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126020946
2-chloro-4-[5-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126251722
(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126101063

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate?
The IUPAC name of 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) is 3-[5-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate.
What is the SMILES notation for 3-[5-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate?
The canonical SMILES for 3-[5-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate is Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2/C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)o1.
What is the InChIKey of 3-[5-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate?
The InChIKey is CHONILMKDCDFRI-BOPFTXTBSA-M. The full InChI is InChI=1S/C24H17ClN2O5S/c1-12-6-7-14(23(30)31)10-16(12)20-9-8-15(32-20)11-17-21(28)26-24(33)27(22(17)29)19-5-3-4-18(25)13(19)2/h3-11H,1-2H3,(H,30,31)(H,26,28,33)/p-1/b17-11-.
What are the key properties of 3-[5-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate?
3-[5-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate has a molecular weight of 479.92 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate is sourced from PubChem (CID 2188213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).