methyl 3-butyl-2-butylimino-4-oxo-1,3-thiazine-6-carboxylate

C14H22N2O3S — CID 3240601

IUPACmethyl 3-butyl-2-butylimino-4-oxo-1,3-thiazine-6-carboxylate
SMILESCCCC/N=c1\sc(C(=O)OC)cc(=O)n1CCCC
InChIInChI=1S/C14H22N2O3S/c1-4-6-8-15-14-16(9-7-5-2)12(17)10-11(20-14)13(18)19-3/h10H,4-9H2,1-3H3/b15-14-
InChIKeyIMHRDRDJNZGOTO-PFONDFGASA-N
MW298.41 g/mol
LogP2.20
Rot. Bonds7

About methyl 3-butyl-2-butylimino-4-oxo-1,3-thiazine-6-carboxylate

methyl 3-butyl-2-butylimino-4-oxo-1,3-thiazine-6-carboxylate (PubChem CID 3240601) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is methyl 3-butyl-2-butylimino-4-oxo-1,3-thiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-2-butylimino-4-oxo-1,3-thiazine-6-carboxylate
PubChem CID3240601
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Namemethyl 3-butyl-2-butylimino-4-oxo-1,3-thiazine-6-carboxylate
SMILESCCCC/N=c1\sc(C(=O)OC)cc(=O)n1CCCC
InChIInChI=1S/C14H22N2O3S/c1-4-6-8-15-14-16(9-7-5-2)12(17)10-11(20-14)13(18)19-3/h10H,4-9H2,1-3H3/b15-14-
InChIKeyIMHRDRDJNZGOTO-PFONDFGASA-N
XLogP2.20
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-2-butylimino-4-oxo-1,3-thiazine-6-carboxylate?
The IUPAC name of methyl 3-butyl-2-butylimino-4-oxo-1,3-thiazine-6-carboxylate (CID 3240601) is methyl 3-butyl-2-butylimino-4-oxo-1,3-thiazine-6-carboxylate.
What is the SMILES notation for methyl 3-butyl-2-butylimino-4-oxo-1,3-thiazine-6-carboxylate?
The canonical SMILES for methyl 3-butyl-2-butylimino-4-oxo-1,3-thiazine-6-carboxylate is CCCC/N=c1\sc(C(=O)OC)cc(=O)n1CCCC.
What is the InChIKey of methyl 3-butyl-2-butylimino-4-oxo-1,3-thiazine-6-carboxylate?
The InChIKey is IMHRDRDJNZGOTO-PFONDFGASA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-4-6-8-15-14-16(9-7-5-2)12(17)10-11(20-14)13(18)19-3/h10H,4-9H2,1-3H3/b15-14-.
What are the key properties of methyl 3-butyl-2-butylimino-4-oxo-1,3-thiazine-6-carboxylate?
methyl 3-butyl-2-butylimino-4-oxo-1,3-thiazine-6-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-2-butylimino-4-oxo-1,3-thiazine-6-carboxylate is sourced from PubChem (CID 3240601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).