ethyl 2-[2-(methoxycarbamoylimino)-1,3-benzothiazol-3-yl]acetate

C13H15N3O4S — CID 54551977

IUPACethyl 2-[2-(methoxycarbamoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1c(=NC(=O)NOC)sc2ccccc21
InChIInChI=1S/C13H15N3O4S/c1-3-20-11(17)8-16-9-6-4-5-7-10(9)21-13(16)14-12(18)15-19-2/h4-7H,3,8H2,1-2H3,(H,15,18)
InChIKeyZKNNWXUVPNHVEX-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.44
Rot. Bonds4

About ethyl 2-[2-(methoxycarbamoylimino)-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(methoxycarbamoylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 54551977) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is ethyl 2-[2-(methoxycarbamoylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(methoxycarbamoylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID54551977
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Nameethyl 2-[2-(methoxycarbamoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1c(=NC(=O)NOC)sc2ccccc21
InChIInChI=1S/C13H15N3O4S/c1-3-20-11(17)8-16-9-6-4-5-7-10(9)21-13(16)14-12(18)15-19-2/h4-7H,3,8H2,1-2H3,(H,15,18)
InChIKeyZKNNWXUVPNHVEX-UHFFFAOYSA-N
XLogP1.44
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 43940363
1-(3-butyl-1,3-benzothiazol-2-ylidene)-3-methoxyurea
CID 54382119
ethyl 2-[2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5218652
ethyl 2-[2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940354
ethyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941120
ethyl 2-[2-[2-(4-ethoxyphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40700414
ethyl 2-[2-(2-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 42524355
ethyl 2-[2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16880059
methyl 2-(2-dichlorophosphanylimino-1,3-benzothiazol-3-yl)acetate
CID 23413352
methyl 2-[2-(2-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43939814
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3502474
ethyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25406946

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(methoxycarbamoylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(methoxycarbamoylimino)-1,3-benzothiazol-3-yl]acetate (CID 54551977) is ethyl 2-[2-(methoxycarbamoylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(methoxycarbamoylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(methoxycarbamoylimino)-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1c(=NC(=O)NOC)sc2ccccc21.
What is the InChIKey of ethyl 2-[2-(methoxycarbamoylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ZKNNWXUVPNHVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-3-20-11(17)8-16-9-6-4-5-7-10(9)21-13(16)14-12(18)15-19-2/h4-7H,3,8H2,1-2H3,(H,15,18).
What are the key properties of ethyl 2-[2-(methoxycarbamoylimino)-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(methoxycarbamoylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 309.35 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(methoxycarbamoylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 54551977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).