ethyl (3E)-2-[1,3-benzothiazol-2-yl(cyano)methyl]-3-(carbamoylhydrazinylidene)butanoate

C16H17N5O3S — CID 10316412

IUPACethyl (3E)-2-[1,3-benzothiazol-2-yl(cyano)methyl]-3-(carbamoylhydrazinylidene)butanoate
SMILESCCOC(=O)C(/C(C)=N/NC(N)=O)C(C#N)c1nc2ccccc2s1
InChIInChI=1S/C16H17N5O3S/c1-3-24-15(22)13(9(2)20-21-16(18)23)10(8-17)14-19-11-6-4-5-7-12(11)25-14/h4-7,10,13H,3H2,1-2H3,(H3,18,21,23)/b20-9+
InChIKeyPRMOCYSRYCQBCB-AWQFTUOYSA-N
MW359.41 g/mol
LogP2.13
Rot. Bonds6

About ethyl (3E)-2-[1,3-benzothiazol-2-yl(cyano)methyl]-3-(carbamoylhydrazinylidene)butanoate

ethyl (3E)-2-[1,3-benzothiazol-2-yl(cyano)methyl]-3-(carbamoylhydrazinylidene)butanoate (PubChem CID 10316412) has the molecular formula C16H17N5O3S and a molecular weight of 359.41 g/mol. Its IUPAC name is ethyl (3E)-2-[1,3-benzothiazol-2-yl(cyano)methyl]-3-(carbamoylhydrazinylidene)butanoate.

Molecular Properties

Compound Nameethyl (3E)-2-[1,3-benzothiazol-2-yl(cyano)methyl]-3-(carbamoylhydrazinylidene)butanoate
PubChem CID10316412
Molecular FormulaC16H17N5O3S
Molecular Weight359.41 g/mol
Exact Mass359.11
IUPAC Nameethyl (3E)-2-[1,3-benzothiazol-2-yl(cyano)methyl]-3-(carbamoylhydrazinylidene)butanoate
SMILESCCOC(=O)C(/C(C)=N/NC(N)=O)C(C#N)c1nc2ccccc2s1
InChIInChI=1S/C16H17N5O3S/c1-3-24-15(22)13(9(2)20-21-16(18)23)10(8-17)14-19-11-6-4-5-7-12(11)25-14/h4-7,10,13H,3H2,1-2H3,(H3,18,21,23)/b20-9+
InChIKeyPRMOCYSRYCQBCB-AWQFTUOYSA-N
XLogP2.13
TPSA130.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808
ethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate
CID 88658515
ethyl 3-(1,3-benzothiazol-2-yl)-6-(4-cyanophenyl)-2,4-dioxohex-5-ynoate
CID 90729257
(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile
CID 94199272
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
2-[1-(1,3-benzothiazol-2-yl)ethylamino]oxyacetamide
CID 112672683
ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate
CID 71353880
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide
CID 100683219
diethyl 2-acetyl-3-[N-(benzenecarbonothioylamino)-C-methylcarbonimidoyl]butanedioate
CID 171138434
methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate
CID 75740175
2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile
CID 55162460
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(2-cyanophenoxy)acetamide
CID 86858145

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-2-[1,3-benzothiazol-2-yl(cyano)methyl]-3-(carbamoylhydrazinylidene)butanoate?
The IUPAC name of ethyl (3E)-2-[1,3-benzothiazol-2-yl(cyano)methyl]-3-(carbamoylhydrazinylidene)butanoate (CID 10316412) is ethyl (3E)-2-[1,3-benzothiazol-2-yl(cyano)methyl]-3-(carbamoylhydrazinylidene)butanoate.
What is the SMILES notation for ethyl (3E)-2-[1,3-benzothiazol-2-yl(cyano)methyl]-3-(carbamoylhydrazinylidene)butanoate?
The canonical SMILES for ethyl (3E)-2-[1,3-benzothiazol-2-yl(cyano)methyl]-3-(carbamoylhydrazinylidene)butanoate is CCOC(=O)C(/C(C)=N/NC(N)=O)C(C#N)c1nc2ccccc2s1.
What is the InChIKey of ethyl (3E)-2-[1,3-benzothiazol-2-yl(cyano)methyl]-3-(carbamoylhydrazinylidene)butanoate?
The InChIKey is PRMOCYSRYCQBCB-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H17N5O3S/c1-3-24-15(22)13(9(2)20-21-16(18)23)10(8-17)14-19-11-6-4-5-7-12(11)25-14/h4-7,10,13H,3H2,1-2H3,(H3,18,21,23)/b20-9+.
What are the key properties of ethyl (3E)-2-[1,3-benzothiazol-2-yl(cyano)methyl]-3-(carbamoylhydrazinylidene)butanoate?
ethyl (3E)-2-[1,3-benzothiazol-2-yl(cyano)methyl]-3-(carbamoylhydrazinylidene)butanoate has a molecular weight of 359.41 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-2-[1,3-benzothiazol-2-yl(cyano)methyl]-3-(carbamoylhydrazinylidene)butanoate is sourced from PubChem (CID 10316412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).