2-cyano-3-hydroxy-5,5-dimethyl-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)hex-2-enamide

C19H23N3O2S2 — CID 67011470

IUPAC2-cyano-3-hydroxy-5,5-dimethyl-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)hex-2-enamide
SMILESCC(C)N(C(=O)C(C#N)=C(O)CC(C)(C)C)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C19H23N3O2S2/c1-11(2)22(12-6-7-14-16(8-12)26-18(25)21-14)17(24)13(10-20)15(23)9-19(3,4)5/h6-8,11,23H,9H2,1-5H3,(H,21,25)
InChIKeyZQYCJPAAJRZZFX-UHFFFAOYSA-N
MW389.55 g/mol
LogP5.47
Rot. Bonds4

About 2-cyano-3-hydroxy-5,5-dimethyl-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)hex-2-enamide

2-cyano-3-hydroxy-5,5-dimethyl-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)hex-2-enamide (PubChem CID 67011470) has the molecular formula C19H23N3O2S2 and a molecular weight of 389.55 g/mol. Its IUPAC name is 2-cyano-3-hydroxy-5,5-dimethyl-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)hex-2-enamide.

Molecular Properties

Compound Name2-cyano-3-hydroxy-5,5-dimethyl-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)hex-2-enamide
PubChem CID67011470
Molecular FormulaC19H23N3O2S2
Molecular Weight389.55 g/mol
Exact Mass389.12
IUPAC Name2-cyano-3-hydroxy-5,5-dimethyl-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)hex-2-enamide
SMILESCC(C)N(C(=O)C(C#N)=C(O)CC(C)(C)C)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C19H23N3O2S2/c1-11(2)22(12-6-7-14-16(8-12)26-18(25)21-14)17(24)13(10-20)15(23)9-19(3,4)5/h6-8,11,23H,9H2,1-5H3,(H,21,25)
InChIKeyZQYCJPAAJRZZFX-UHFFFAOYSA-N
XLogP5.47
TPSA80.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.55
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-hydroxy-5,5-dimethyl-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)hex-2-enamide?
The IUPAC name of 2-cyano-3-hydroxy-5,5-dimethyl-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)hex-2-enamide (CID 67011470) is 2-cyano-3-hydroxy-5,5-dimethyl-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)hex-2-enamide.
What is the SMILES notation for 2-cyano-3-hydroxy-5,5-dimethyl-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)hex-2-enamide?
The canonical SMILES for 2-cyano-3-hydroxy-5,5-dimethyl-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)hex-2-enamide is CC(C)N(C(=O)C(C#N)=C(O)CC(C)(C)C)c1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of 2-cyano-3-hydroxy-5,5-dimethyl-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)hex-2-enamide?
The InChIKey is ZQYCJPAAJRZZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S2/c1-11(2)22(12-6-7-14-16(8-12)26-18(25)21-14)17(24)13(10-20)15(23)9-19(3,4)5/h6-8,11,23H,9H2,1-5H3,(H,21,25).
What are the key properties of 2-cyano-3-hydroxy-5,5-dimethyl-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)hex-2-enamide?
2-cyano-3-hydroxy-5,5-dimethyl-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)hex-2-enamide has a molecular weight of 389.55 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-hydroxy-5,5-dimethyl-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)hex-2-enamide is sourced from PubChem (CID 67011470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).