4-[[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate

C19H13N2O5S- — CID 7428367

IUPAC4-[[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
SMILESO=C1NC(=S)NC(=O)C1=Cc1cccc(OCc2ccc(C(=O)[O-])cc2)c1
InChIInChI=1S/C19H14N2O5S/c22-16-15(17(23)21-19(27)20-16)9-12-2-1-3-14(8-12)26-10-11-4-6-13(7-5-11)18(24)25/h1-9H,10H2,(H,24,25)(H2,20,21,22,23,27)/p-1
InChIKeyPDHDONPEVPSFGW-UHFFFAOYSA-M
MW381.39 g/mol
LogP0.54
Rot. Bonds5

About 4-[[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate

4-[[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate (PubChem CID 7428367) has the molecular formula C19H13N2O5S- and a molecular weight of 381.39 g/mol. Its IUPAC name is 4-[[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Name4-[[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
PubChem CID7428367
Molecular FormulaC19H13N2O5S-
Molecular Weight381.39 g/mol
Exact Mass381.06
IUPAC Name4-[[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
SMILESO=C1NC(=S)NC(=O)C1=Cc1cccc(OCc2ccc(C(=O)[O-])cc2)c1
InChIInChI=1S/C19H14N2O5S/c22-16-15(17(23)21-19(27)20-16)9-12-2-1-3-14(8-12)26-10-11-4-6-13(7-5-11)18(24)25/h1-9H,10H2,(H,24,25)(H2,20,21,22,23,27)/p-1
InChIKeyPDHDONPEVPSFGW-UHFFFAOYSA-M
XLogP0.54
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 50.54
H-Bond Donors ≤ 52
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

4-[[2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 6959250
5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 867662
4-[[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 6979977
4-[[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1359895
4-[[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 2293196
methyl 4-[[3-[[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate
CID 4540239
5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91901882
methyl 4-[[3-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate
CID 4539310
2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 4236727
(5E)-5-[[3-[[4-(methoxyamino)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 146231606
4-[[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126073943
N-(2-chlorophenyl)-2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126267213

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate?
The IUPAC name of 4-[[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate (CID 7428367) is 4-[[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for 4-[[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate?
The canonical SMILES for 4-[[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate is O=C1NC(=S)NC(=O)C1=Cc1cccc(OCc2ccc(C(=O)[O-])cc2)c1.
What is the InChIKey of 4-[[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate?
The InChIKey is PDHDONPEVPSFGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14N2O5S/c22-16-15(17(23)21-19(27)20-16)9-12-2-1-3-14(8-12)26-10-11-4-6-13(7-5-11)18(24)25/h1-9H,10H2,(H,24,25)(H2,20,21,22,23,27)/p-1.
What are the key properties of 4-[[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate?
4-[[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate has a molecular weight of 381.39 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 7428367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).