(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H18N4O4S — CID 46229009

IUPAC(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C\c2cc3ccccc3n2Cc2ccc([N+](=O)[O-])cc2)C(=O)NC1=S
InChIInChI=1S/C23H18N4O4S/c1-2-11-25-22(29)19(21(28)24-23(25)32)13-18-12-16-5-3-4-6-20(16)26(18)14-15-7-9-17(10-8-15)27(30)31/h2-10,12-13H,1,11,14H2,(H,24,28,32)/b19-13-
InChIKeyRXZXFUMAZUBRES-UYRXBGFRSA-N
MW446.49 g/mol
LogP3.41
Rot. Bonds6

About (5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 46229009) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is (5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID46229009
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC Name(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C\c2cc3ccccc3n2Cc2ccc([N+](=O)[O-])cc2)C(=O)NC1=S
InChIInChI=1S/C23H18N4O4S/c1-2-11-25-22(29)19(21(28)24-23(25)32)13-18-12-16-5-3-4-6-20(16)26(18)14-15-7-9-17(10-8-15)27(30)31/h2-10,12-13H,1,11,14H2,(H,24,28,32)/b19-13-
InChIKeyRXZXFUMAZUBRES-UYRXBGFRSA-N
XLogP3.41
TPSA97.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
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': 'isolated_alkene', '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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 46229009) is (5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)/C(=C\c2cc3ccccc3n2Cc2ccc([N+](=O)[O-])cc2)C(=O)NC1=S.
What is the InChIKey of (5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RXZXFUMAZUBRES-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H18N4O4S/c1-2-11-25-22(29)19(21(28)24-23(25)32)13-18-12-16-5-3-4-6-20(16)26(18)14-15-7-9-17(10-8-15)27(30)31/h2-10,12-13H,1,11,14H2,(H,24,28,32)/b19-13-.
What are the key properties of (5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 446.49 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 46229009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).