ethyl 2-(3-methyl-1,2-oxazole-5-carbonyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate

C18H19N3O4S2 — CID 16880167

IUPACethyl 2-(3-methyl-1,2-oxazole-5-carbonyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1cc(C)no1)n2CCSC
InChIInChI=1S/C18H19N3O4S2/c1-4-24-17(23)12-5-6-13-15(10-12)27-18(21(13)7-8-26-3)19-16(22)14-9-11(2)20-25-14/h5-6,9-10H,4,7-8H2,1-3H3/b19-18-
InChIKeyVMWMXTOHLKLHHQ-HNENSFHCSA-N
MW405.50 g/mol
LogP3.28
Rot. Bonds6

About ethyl 2-(3-methyl-1,2-oxazole-5-carbonyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate

ethyl 2-(3-methyl-1,2-oxazole-5-carbonyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 16880167) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is ethyl 2-(3-methyl-1,2-oxazole-5-carbonyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-1,2-oxazole-5-carbonyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID16880167
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC Nameethyl 2-(3-methyl-1,2-oxazole-5-carbonyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1cc(C)no1)n2CCSC
InChIInChI=1S/C18H19N3O4S2/c1-4-24-17(23)12-5-6-13-15(10-12)27-18(21(13)7-8-26-3)19-16(22)14-9-11(2)20-25-14/h5-6,9-10H,4,7-8H2,1-3H3/b19-18-
InChIKeyVMWMXTOHLKLHHQ-HNENSFHCSA-N
XLogP3.28
TPSA86.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-(3-methyl-1,2-oxazole-5-carbonyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

ethyl 3-(2-methoxyethyl)-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 16880013
N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide
CID 16880162
N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide
CID 16880160
ethyl 2-(4-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125397
ethyl 2-(2,6-difluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125446
ethyl 2-(4-ethoxybenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125445
ethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 30680485
ethyl 3-(2-methylsulfanylethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 30680478
ethyl 3-(2-methoxyethyl)-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazole-6-carboxylate
CID 25318454
methyl 2-benzoylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699993
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide
CID 16880036
methyl 2-(3-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699995

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-1,2-oxazole-5-carbonyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(3-methyl-1,2-oxazole-5-carbonyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate (CID 16880167) is ethyl 2-(3-methyl-1,2-oxazole-5-carbonyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(3-methyl-1,2-oxazole-5-carbonyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(3-methyl-1,2-oxazole-5-carbonyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1cc(C)no1)n2CCSC.
What is the InChIKey of ethyl 2-(3-methyl-1,2-oxazole-5-carbonyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is VMWMXTOHLKLHHQ-HNENSFHCSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-4-24-17(23)12-5-6-13-15(10-12)27-18(21(13)7-8-26-3)19-16(22)14-9-11(2)20-25-14/h5-6,9-10H,4,7-8H2,1-3H3/b19-18-.
What are the key properties of ethyl 2-(3-methyl-1,2-oxazole-5-carbonyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(3-methyl-1,2-oxazole-5-carbonyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-1,2-oxazole-5-carbonyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 16880167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).