(5E)-1-(2-chlorophenyl)-5-[(1-prop-2-enylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H16ClN3O2S — CID 126251114

IUPAC(5E)-1-(2-chlorophenyl)-5-[(1-prop-2-enylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c2ccccc21
InChIInChI=1S/C22H16ClN3O2S/c1-2-11-25-13-14(15-7-3-5-9-18(15)25)12-16-20(27)24-22(29)26(21(16)28)19-10-6-4-8-17(19)23/h2-10,12-13H,1,11H2,(H,24,27,29)/b16-12+
InChIKeyKRSOYFCVNWFVDM-FOWTUZBSSA-N
MW421.91 g/mol
LogP4.31
Rot. Bonds4

About (5E)-1-(2-chlorophenyl)-5-[(1-prop-2-enylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(2-chlorophenyl)-5-[(1-prop-2-enylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126251114) has the molecular formula C22H16ClN3O2S and a molecular weight of 421.91 g/mol. Its IUPAC name is (5E)-1-(2-chlorophenyl)-5-[(1-prop-2-enylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(2-chlorophenyl)-5-[(1-prop-2-enylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126251114
Molecular FormulaC22H16ClN3O2S
Molecular Weight421.91 g/mol
Exact Mass421.07
IUPAC Name(5E)-1-(2-chlorophenyl)-5-[(1-prop-2-enylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c2ccccc21
InChIInChI=1S/C22H16ClN3O2S/c1-2-11-25-13-14(15-7-3-5-9-18(15)25)12-16-20(27)24-22(29)26(21(16)28)19-10-6-4-8-17(19)23/h2-10,12-13H,1,11H2,(H,24,27,29)/b16-12+
InChIKeyKRSOYFCVNWFVDM-FOWTUZBSSA-N
XLogP4.31
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(1-benzylindol-3-yl)methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3535087
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126075286
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126108199
(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532883
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126072838
(5E)-1-(2-methylphenyl)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126242546
(5E)-1-(2-methoxyphenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1399979
2-[3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 124550805
(5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126074920
1-(2-fluorophenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1277589
1-(2,3-dichlorophenyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1307487
1-(2,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71966953

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2-chlorophenyl)-5-[(1-prop-2-enylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(2-chlorophenyl)-5-[(1-prop-2-enylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126251114) is (5E)-1-(2-chlorophenyl)-5-[(1-prop-2-enylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(2-chlorophenyl)-5-[(1-prop-2-enylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(2-chlorophenyl)-5-[(1-prop-2-enylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c2ccccc21.
What is the InChIKey of (5E)-1-(2-chlorophenyl)-5-[(1-prop-2-enylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KRSOYFCVNWFVDM-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H16ClN3O2S/c1-2-11-25-13-14(15-7-3-5-9-18(15)25)12-16-20(27)24-22(29)26(21(16)28)19-10-6-4-8-17(19)23/h2-10,12-13H,1,11H2,(H,24,27,29)/b16-12+.
What are the key properties of (5E)-1-(2-chlorophenyl)-5-[(1-prop-2-enylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(2-chlorophenyl)-5-[(1-prop-2-enylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 421.91 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2-chlorophenyl)-5-[(1-prop-2-enylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126251114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).