methyl 2-[(E)-[(E)-hex-2-enylidene]amino]-4-oxo-3-prop-2-enyliminothiazine-6-carboxylate

C15H19N3O3S — CID 139218534

IUPACmethyl 2-[(E)-[(E)-hex-2-enylidene]amino]-4-oxo-3-prop-2-enyliminothiazine-6-carboxylate
SMILESC=CC/N=c1\c(=O)cc(C(=O)OC)sn1/N=C/C=C/CCC
InChIInChI=1S/C15H19N3O3S/c1-4-6-7-8-10-17-18-14(16-9-5-2)12(19)11-13(22-18)15(20)21-3/h5,7-8,10-11H,2,4,6,9H2,1,3H3/b8-7+,16-14+,17-10+
InChIKeyUDHDNVQLFOEKBU-STFMYOLSSA-N
MW321.40 g/mol
LogP1.97
Rot. Bonds7

About methyl 2-[(E)-[(E)-hex-2-enylidene]amino]-4-oxo-3-prop-2-enyliminothiazine-6-carboxylate

methyl 2-[(E)-[(E)-hex-2-enylidene]amino]-4-oxo-3-prop-2-enyliminothiazine-6-carboxylate (PubChem CID 139218534) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is methyl 2-[(E)-[(E)-hex-2-enylidene]amino]-4-oxo-3-prop-2-enyliminothiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-[(E)-hex-2-enylidene]amino]-4-oxo-3-prop-2-enyliminothiazine-6-carboxylate
PubChem CID139218534
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Namemethyl 2-[(E)-[(E)-hex-2-enylidene]amino]-4-oxo-3-prop-2-enyliminothiazine-6-carboxylate
SMILESC=CC/N=c1\c(=O)cc(C(=O)OC)sn1/N=C/C=C/CCC
InChIInChI=1S/C15H19N3O3S/c1-4-6-7-8-10-17-18-14(16-9-5-2)12(19)11-13(22-18)15(20)21-3/h5,7-8,10-11H,2,4,6,9H2,1,3H3/b8-7+,16-14+,17-10+
InChIKeyUDHDNVQLFOEKBU-STFMYOLSSA-N
XLogP1.97
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-[(E)-hex-2-enylidene]amino]-4-oxo-3-prop-2-enyliminothiazine-6-carboxylate?
The IUPAC name of methyl 2-[(E)-[(E)-hex-2-enylidene]amino]-4-oxo-3-prop-2-enyliminothiazine-6-carboxylate (CID 139218534) is methyl 2-[(E)-[(E)-hex-2-enylidene]amino]-4-oxo-3-prop-2-enyliminothiazine-6-carboxylate.
What is the SMILES notation for methyl 2-[(E)-[(E)-hex-2-enylidene]amino]-4-oxo-3-prop-2-enyliminothiazine-6-carboxylate?
The canonical SMILES for methyl 2-[(E)-[(E)-hex-2-enylidene]amino]-4-oxo-3-prop-2-enyliminothiazine-6-carboxylate is C=CC/N=c1\c(=O)cc(C(=O)OC)sn1/N=C/C=C/CCC.
What is the InChIKey of methyl 2-[(E)-[(E)-hex-2-enylidene]amino]-4-oxo-3-prop-2-enyliminothiazine-6-carboxylate?
The InChIKey is UDHDNVQLFOEKBU-STFMYOLSSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-4-6-7-8-10-17-18-14(16-9-5-2)12(19)11-13(22-18)15(20)21-3/h5,7-8,10-11H,2,4,6,9H2,1,3H3/b8-7+,16-14+,17-10+.
What are the key properties of methyl 2-[(E)-[(E)-hex-2-enylidene]amino]-4-oxo-3-prop-2-enyliminothiazine-6-carboxylate?
methyl 2-[(E)-[(E)-hex-2-enylidene]amino]-4-oxo-3-prop-2-enyliminothiazine-6-carboxylate has a molecular weight of 321.40 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-[(E)-hex-2-enylidene]amino]-4-oxo-3-prop-2-enyliminothiazine-6-carboxylate is sourced from PubChem (CID 139218534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).