prop-2-enyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate

C19H13ClN2O5S — CID 6737591

IUPACprop-2-enyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
SMILESC=CCOC(=O)c1cc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)ccc1Cl
InChIInChI=1S/C19H13ClN2O5S/c1-2-7-26-18(25)12-8-10(3-5-14(12)20)15-6-4-11(27-15)9-13-16(23)21-19(28)22-17(13)24/h2-6,8-9H,1,7H2,(H2,21,22,23,24,28)
InChIKeyGFGZLIYKFSAOJR-UHFFFAOYSA-N
MW416.84 g/mol
LogP2.86
Rot. Bonds5

About prop-2-enyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate

prop-2-enyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 6737591) has the molecular formula C19H13ClN2O5S and a molecular weight of 416.84 g/mol. Its IUPAC name is prop-2-enyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
PubChem CID6737591
Molecular FormulaC19H13ClN2O5S
Molecular Weight416.84 g/mol
Exact Mass416.02
IUPAC Nameprop-2-enyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
SMILESC=CCOC(=O)c1cc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)ccc1Cl
InChIInChI=1S/C19H13ClN2O5S/c1-2-7-26-18(25)12-8-10(3-5-14(12)20)15-6-4-11(27-15)9-13-16(23)21-19(28)22-17(13)24/h2-6,8-9H,1,7H2,(H2,21,22,23,24,28)
InChIKeyGFGZLIYKFSAOJR-UHFFFAOYSA-N
XLogP2.86
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 52.86
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': '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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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of prop-2-enyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate (CID 6737591) is prop-2-enyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for prop-2-enyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for prop-2-enyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate is C=CCOC(=O)c1cc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)ccc1Cl.
What is the InChIKey of prop-2-enyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is GFGZLIYKFSAOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O5S/c1-2-7-26-18(25)12-8-10(3-5-14(12)20)15-6-4-11(27-15)9-13-16(23)21-19(28)22-17(13)24/h2-6,8-9H,1,7H2,(H2,21,22,23,24,28).
What are the key properties of prop-2-enyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
prop-2-enyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 416.84 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 6737591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).