ethyl 2-cyano-2-(5-methyl-1,2-benzothiazol-3-yl)acetate;methane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;hydrate

C26H34N4O3S2 — CID 160757772

IUPACethyl 2-cyano-2-(5-methyl-1,2-benzothiazol-3-yl)acetate;methane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;hydrate
SMILESC.C.C.CCOC(=O)C(C#N)c1nsc2ccc(C)cc12.Cc1ccc2snc(CC#N)c2c1.O
InChIInChI=1S/C13H12N2O2S.C10H8N2S.3CH4.H2O/c1-3-17-13(16)10(7-14)12-9-6-8(2)4-5-11(9)18-15-12;1-7-2-3-10-8(6-7)9(4-5-11)12-13-10;;;;/h4-6,10H,3H2,1-2H3;2-3,6H,4H2,1H3;3*1H4;1H2
InChIKeyMYZFBGKHGKUCRI-UHFFFAOYSA-N
MW514.72 g/mol
LogP6.53
Rot. Bonds4

About ethyl 2-cyano-2-(5-methyl-1,2-benzothiazol-3-yl)acetate;methane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;hydrate

ethyl 2-cyano-2-(5-methyl-1,2-benzothiazol-3-yl)acetate;methane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;hydrate (PubChem CID 160757772) has the molecular formula C26H34N4O3S2 and a molecular weight of 514.72 g/mol. Its IUPAC name is ethyl 2-cyano-2-(5-methyl-1,2-benzothiazol-3-yl)acetate;methane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;hydrate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(5-methyl-1,2-benzothiazol-3-yl)acetate;methane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;hydrate
PubChem CID160757772
Molecular FormulaC26H34N4O3S2
Molecular Weight514.72 g/mol
Exact Mass514.21
IUPAC Nameethyl 2-cyano-2-(5-methyl-1,2-benzothiazol-3-yl)acetate;methane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;hydrate
SMILESC.C.C.CCOC(=O)C(C#N)c1nsc2ccc(C)cc12.Cc1ccc2snc(CC#N)c2c1.O
InChIInChI=1S/C13H12N2O2S.C10H8N2S.3CH4.H2O/c1-3-17-13(16)10(7-14)12-9-6-8(2)4-5-11(9)18-15-12;1-7-2-3-10-8(6-7)9(4-5-11)12-13-10;;;;/h4-6,10H,3H2,1-2H3;2-3,6H,4H2,1H3;3*1H4;1H2
InChIKeyMYZFBGKHGKUCRI-UHFFFAOYSA-N
XLogP6.53
TPSA131.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.72
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(5-methyl-1,2-benzothiazol-3-yl)acetate;methane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;hydrate?
The IUPAC name of ethyl 2-cyano-2-(5-methyl-1,2-benzothiazol-3-yl)acetate;methane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;hydrate (CID 160757772) is ethyl 2-cyano-2-(5-methyl-1,2-benzothiazol-3-yl)acetate;methane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;hydrate.
What is the SMILES notation for ethyl 2-cyano-2-(5-methyl-1,2-benzothiazol-3-yl)acetate;methane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;hydrate?
The canonical SMILES for ethyl 2-cyano-2-(5-methyl-1,2-benzothiazol-3-yl)acetate;methane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;hydrate is C.C.C.CCOC(=O)C(C#N)c1nsc2ccc(C)cc12.Cc1ccc2snc(CC#N)c2c1.O.
What is the InChIKey of ethyl 2-cyano-2-(5-methyl-1,2-benzothiazol-3-yl)acetate;methane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;hydrate?
The InChIKey is MYZFBGKHGKUCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S.C10H8N2S.3CH4.H2O/c1-3-17-13(16)10(7-14)12-9-6-8(2)4-5-11(9)18-15-12;1-7-2-3-10-8(6-7)9(4-5-11)12-13-10;;;;/h4-6,10H,3H2,1-2H3;2-3,6H,4H2,1H3;3*1H4;1H2.
What are the key properties of ethyl 2-cyano-2-(5-methyl-1,2-benzothiazol-3-yl)acetate;methane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;hydrate?
ethyl 2-cyano-2-(5-methyl-1,2-benzothiazol-3-yl)acetate;methane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;hydrate has a molecular weight of 514.72 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(5-methyl-1,2-benzothiazol-3-yl)acetate;methane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;hydrate is sourced from PubChem (CID 160757772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).