methyl 2-benzylimino-3-[(E)-[(E)-but-2-enylidene]amino]-4-oxo-1,3-thiazine-6-carboxylate

C17H17N3O3S — CID 139218518

IUPACmethyl 2-benzylimino-3-[(E)-[(E)-but-2-enylidene]amino]-4-oxo-1,3-thiazine-6-carboxylate
SMILESC/C=C/C=N/n1c(=O)cc(C(=O)OC)s/c1=N\Cc1ccccc1
InChIInChI=1S/C17H17N3O3S/c1-3-4-10-19-20-15(21)11-14(16(22)23-2)24-17(20)18-12-13-8-6-5-7-9-13/h3-11H,12H2,1-2H3/b4-3+,18-17-,19-10+
InChIKeyORWFKROBBUNUKK-IGRUPTBHSA-N
MW343.41 g/mol
LogP2.21
Rot. Bonds5

About methyl 2-benzylimino-3-[(E)-[(E)-but-2-enylidene]amino]-4-oxo-1,3-thiazine-6-carboxylate

methyl 2-benzylimino-3-[(E)-[(E)-but-2-enylidene]amino]-4-oxo-1,3-thiazine-6-carboxylate (PubChem CID 139218518) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is methyl 2-benzylimino-3-[(E)-[(E)-but-2-enylidene]amino]-4-oxo-1,3-thiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzylimino-3-[(E)-[(E)-but-2-enylidene]amino]-4-oxo-1,3-thiazine-6-carboxylate
PubChem CID139218518
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Namemethyl 2-benzylimino-3-[(E)-[(E)-but-2-enylidene]amino]-4-oxo-1,3-thiazine-6-carboxylate
SMILESC/C=C/C=N/n1c(=O)cc(C(=O)OC)s/c1=N\Cc1ccccc1
InChIInChI=1S/C17H17N3O3S/c1-3-4-10-19-20-15(21)11-14(16(22)23-2)24-17(20)18-12-13-8-6-5-7-9-13/h3-11H,12H2,1-2H3/b4-3+,18-17-,19-10+
InChIKeyORWFKROBBUNUKK-IGRUPTBHSA-N
XLogP2.21
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-benzylimino-3-[(E)-[(E)-but-2-enylidene]amino]-4-oxo-1,3-thiazine-6-carboxylate with MolForge

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Related Compounds

methyl 1-benzyl-3-[(E)-[(E)-but-2-enylidene]amino]-6-oxo-2-sulfanylidenepyrimidine-4-carboxylate
CID 139218500
methyl 2-(3-chlorophenyl)imino-4-oxo-3-phenyl-1,3-thiazine-6-carboxylate
CID 134125116
methyl 4-[(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 3723885
methyl 4-[(E)-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 2720793
methyl 4-nitro-5-(2-phenylethyl)thiophene-2-carboxylate
CID 141109635
methyl 5-ethyl-4-phenylthiophene-2-carboxylate
CID 58438730
methyl 4-(1-benzyl-3-chloropyrazol-4-yl)-5-chlorothiophene-2-carboxylate
CID 68762645
methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate
CID 141260182
methyl 1-benzyl-5-bromo-2-oxopyridine-3-carboxylate
CID 126648415
methyl (2Z)-2-[2-benzylimino-3-[3-[(5Z)-2-benzylimino-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]propyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 139234613
methyl 4-formyl-7-phenylmethoxy-1-benzothiophene-2-carboxylate
CID 174245692
methyl 2-(2-phenylethyl)-1,3-thiazole-5-carboxylate
CID 80572742

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzylimino-3-[(E)-[(E)-but-2-enylidene]amino]-4-oxo-1,3-thiazine-6-carboxylate?
The IUPAC name of methyl 2-benzylimino-3-[(E)-[(E)-but-2-enylidene]amino]-4-oxo-1,3-thiazine-6-carboxylate (CID 139218518) is methyl 2-benzylimino-3-[(E)-[(E)-but-2-enylidene]amino]-4-oxo-1,3-thiazine-6-carboxylate.
What is the SMILES notation for methyl 2-benzylimino-3-[(E)-[(E)-but-2-enylidene]amino]-4-oxo-1,3-thiazine-6-carboxylate?
The canonical SMILES for methyl 2-benzylimino-3-[(E)-[(E)-but-2-enylidene]amino]-4-oxo-1,3-thiazine-6-carboxylate is C/C=C/C=N/n1c(=O)cc(C(=O)OC)s/c1=N\Cc1ccccc1.
What is the InChIKey of methyl 2-benzylimino-3-[(E)-[(E)-but-2-enylidene]amino]-4-oxo-1,3-thiazine-6-carboxylate?
The InChIKey is ORWFKROBBUNUKK-IGRUPTBHSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-3-4-10-19-20-15(21)11-14(16(22)23-2)24-17(20)18-12-13-8-6-5-7-9-13/h3-11H,12H2,1-2H3/b4-3+,18-17-,19-10+.
What are the key properties of methyl 2-benzylimino-3-[(E)-[(E)-but-2-enylidene]amino]-4-oxo-1,3-thiazine-6-carboxylate?
methyl 2-benzylimino-3-[(E)-[(E)-but-2-enylidene]amino]-4-oxo-1,3-thiazine-6-carboxylate has a molecular weight of 343.41 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzylimino-3-[(E)-[(E)-but-2-enylidene]amino]-4-oxo-1,3-thiazine-6-carboxylate is sourced from PubChem (CID 139218518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).