(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-oxobutanenitrile

C18H18N4O2S — CID 167921735

IUPAC(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-oxobutanenitrile
SMILESCN1/C(=C(\C#N)C(=O)CN2CC(=O)N(C)[C@@H]3C[C@@H]32)Sc2ccccc21
InChIInChI=1S/C18H18N4O2S/c1-20-13-7-14(13)22(10-17(20)24)9-15(23)11(8-19)18-21(2)12-5-3-4-6-16(12)25-18/h3-6,13-14H,7,9-10H2,1-2H3/b18-11-/t13-,14+/m1/s1
InChIKeyDXEXQFJFLOBFII-MZUABYDGSA-N
MW354.44 g/mol
LogP1.45
Rot. Bonds3

About (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-oxobutanenitrile

(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-oxobutanenitrile (PubChem CID 167921735) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-oxobutanenitrile
PubChem CID167921735
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-oxobutanenitrile
SMILESCN1/C(=C(\C#N)C(=O)CN2CC(=O)N(C)[C@@H]3C[C@@H]32)Sc2ccccc21
InChIInChI=1S/C18H18N4O2S/c1-20-13-7-14(13)22(10-17(20)24)9-15(23)11(8-19)18-21(2)12-5-3-4-6-16(12)25-18/h3-6,13-14H,7,9-10H2,1-2H3/b18-11-/t13-,14+/m1/s1
InChIKeyDXEXQFJFLOBFII-MZUABYDGSA-N
XLogP1.45
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-oxobutanenitrile?
The IUPAC name of (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-oxobutanenitrile (CID 167921735) is (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-oxobutanenitrile.
What is the SMILES notation for (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-oxobutanenitrile?
The canonical SMILES for (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-oxobutanenitrile is CN1/C(=C(\C#N)C(=O)CN2CC(=O)N(C)[C@@H]3C[C@@H]32)Sc2ccccc21.
What is the InChIKey of (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-oxobutanenitrile?
The InChIKey is DXEXQFJFLOBFII-MZUABYDGSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-20-13-7-14(13)22(10-17(20)24)9-15(23)11(8-19)18-21(2)12-5-3-4-6-16(12)25-18/h3-6,13-14H,7,9-10H2,1-2H3/b18-11-/t13-,14+/m1/s1.
What are the key properties of (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-oxobutanenitrile?
(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-oxobutanenitrile has a molecular weight of 354.44 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-oxobutanenitrile is sourced from PubChem (CID 167921735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).