(5Z)-5-[(4-methoxyphenyl)methylidene]-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C32H24N4O4S2 — CID 6448579

IUPAC(5Z)-5-[(4-methoxyphenyl)methylidene]-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(/C=C2\C(=O)N(NCC(=O)N3c4ccccc4Sc4ccccc43)C(=S)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C32H24N4O4S2/c1-40-23-17-15-21(16-18-23)19-24-30(38)34(22-9-3-2-4-10-22)32(41)36(31(24)39)33-20-29(37)35-25-11-5-7-13-27(25)42-28-14-8-6-12-26(28)35/h2-19,33H,20H2,1H3/b24-19-
InChIKeyFHYIVSMSZXSMTK-CLCOLTQESA-N
MW592.70 g/mol
LogP5.57
Rot. Bonds6

About (5Z)-5-[(4-methoxyphenyl)methylidene]-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-[(4-methoxyphenyl)methylidene]-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6448579) has the molecular formula C32H24N4O4S2 and a molecular weight of 592.70 g/mol. Its IUPAC name is (5Z)-5-[(4-methoxyphenyl)methylidene]-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[(4-methoxyphenyl)methylidene]-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6448579
Molecular FormulaC32H24N4O4S2
Molecular Weight592.70 g/mol
Exact Mass592.12
IUPAC Name(5Z)-5-[(4-methoxyphenyl)methylidene]-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(/C=C2\C(=O)N(NCC(=O)N3c4ccccc4Sc4ccccc43)C(=S)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C32H24N4O4S2/c1-40-23-17-15-21(16-18-23)19-24-30(38)34(22-9-3-2-4-10-22)32(41)36(31(24)39)33-20-29(37)35-25-11-5-7-13-27(25)42-28-14-8-6-12-26(28)35/h2-19,33H,20H2,1H3/b24-19-
InChIKeyFHYIVSMSZXSMTK-CLCOLTQESA-N
XLogP5.57
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (5Z)-5-[(4-methoxyphenyl)methylidene]-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

methyl 2-[(5Z)-5-benzylidene-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 6368309
5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50855289
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6068845
2-(3,5-dimethoxyanilino)-1-phenothiazin-10-ylethanone
CID 20788204
5-[(3,5-dihydroxyphenyl)methylidene]-1-[2-[5-[(3,5-dihydroxyphenyl)methylidene]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]phenyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3869177
(5E)-5-[(4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2054849
(4-methoxyphenyl)-phenothiazin-10-ylmethanone
CID 1237217
N'-(4-methoxybenzoyl)phenothiazine-10-carbohydrazide
CID 4928260
[4-(4-methoxyphenyl)piperazin-1-yl]-phenothiazin-10-ylmethanone
CID 982285
(5E)-1-(3-chloro-2-methylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126073949
3-chloro-N-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 126842918
1-(4-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6750746

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-methoxyphenyl)methylidene]-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[(4-methoxyphenyl)methylidene]-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6448579) is (5Z)-5-[(4-methoxyphenyl)methylidene]-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[(4-methoxyphenyl)methylidene]-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[(4-methoxyphenyl)methylidene]-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(/C=C2\C(=O)N(NCC(=O)N3c4ccccc4Sc4ccccc43)C(=S)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-methoxyphenyl)methylidene]-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FHYIVSMSZXSMTK-CLCOLTQESA-N. The full InChI is InChI=1S/C32H24N4O4S2/c1-40-23-17-15-21(16-18-23)19-24-30(38)34(22-9-3-2-4-10-22)32(41)36(31(24)39)33-20-29(37)35-25-11-5-7-13-27(25)42-28-14-8-6-12-26(28)35/h2-19,33H,20H2,1H3/b24-19-.
What are the key properties of (5Z)-5-[(4-methoxyphenyl)methylidene]-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[(4-methoxyphenyl)methylidene]-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 592.70 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-methoxyphenyl)methylidene]-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6448579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).