(5Z)-1-(5-chloro-2-methylphenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H17ClN4O4S — CID 66522222

IUPAC(5Z)-1-(5-chloro-2-methylphenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(Cl)cc1N1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2N(C)C)C(=O)NC1=S
InChIInChI=1S/C20H17ClN4O4S/c1-11-4-5-13(21)10-17(11)24-19(27)15(18(26)22-20(24)30)9-12-8-14(25(28)29)6-7-16(12)23(2)3/h4-10H,1-3H3,(H,22,26,30)/b15-9-
InChIKeyMXCIUWTWCPDCTK-DHDCSXOGSA-N
MW444.90 g/mol
LogP3.45
Rot. Bonds4

About (5Z)-1-(5-chloro-2-methylphenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-(5-chloro-2-methylphenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 66522222) has the molecular formula C20H17ClN4O4S and a molecular weight of 444.90 g/mol. Its IUPAC name is (5Z)-1-(5-chloro-2-methylphenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-(5-chloro-2-methylphenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID66522222
Molecular FormulaC20H17ClN4O4S
Molecular Weight444.90 g/mol
Exact Mass444.07
IUPAC Name(5Z)-1-(5-chloro-2-methylphenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(Cl)cc1N1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2N(C)C)C(=O)NC1=S
InChIInChI=1S/C20H17ClN4O4S/c1-11-4-5-13(21)10-17(11)24-19(27)15(18(26)22-20(24)30)9-12-8-14(25(28)29)6-7-16(12)23(2)3/h4-10H,1-3H3,(H,22,26,30)/b15-9-
InChIKeyMXCIUWTWCPDCTK-DHDCSXOGSA-N
XLogP3.45
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 53.45
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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-1-(2-chlorophenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522205
(5Z)-1-(3-chlorophenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522184
(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(5-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522234
(5Z)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522349
(5Z)-1-(4-chlorophenyl)-5-[(2-methyl-4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21209204
1-(4-chlorophenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91249309
1-(4-chlorophenyl)-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90714603
(5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126084484
(5E)-1-(2,5-dimethylphenyl)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126243761
(5E)-5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126227516
(5Z)-1-(2-fluorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522236
(5E)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 7744764

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(5-chloro-2-methylphenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-(5-chloro-2-methylphenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 66522222) is (5Z)-1-(5-chloro-2-methylphenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-(5-chloro-2-methylphenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-(5-chloro-2-methylphenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(Cl)cc1N1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2N(C)C)C(=O)NC1=S.
What is the InChIKey of (5Z)-1-(5-chloro-2-methylphenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is MXCIUWTWCPDCTK-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H17ClN4O4S/c1-11-4-5-13(21)10-17(11)24-19(27)15(18(26)22-20(24)30)9-12-8-14(25(28)29)6-7-16(12)23(2)3/h4-10H,1-3H3,(H,22,26,30)/b15-9-.
What are the key properties of (5Z)-1-(5-chloro-2-methylphenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-(5-chloro-2-methylphenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 444.90 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(5-chloro-2-methylphenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 66522222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).