4-cyano-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

C18H17N3OS — CID 8501451

IUPAC4-cyano-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESC=CCN(C(=O)c1ccc(C#N)cc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C18H17N3OS/c1-2-11-21(17(22)14-9-7-13(12-19)8-10-14)18-20-15-5-3-4-6-16(15)23-18/h2,7-10H,1,3-6,11H2
InChIKeyRGUGKIDTSYYMLB-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.73
Rot. Bonds4

About 4-cyano-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

4-cyano-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 8501451) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 4-cyano-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-cyano-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
PubChem CID8501451
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name4-cyano-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESC=CCN(C(=O)c1ccc(C#N)cc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C18H17N3OS/c1-2-11-21(17(22)14-9-7-13(12-19)8-10-14)18-20-15-5-3-4-6-16(15)23-18/h2,7-10H,1,3-6,11H2
InChIKeyRGUGKIDTSYYMLB-UHFFFAOYSA-N
XLogP3.73
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-cyano-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (CID 8501451) is 4-cyano-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-cyano-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-cyano-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is C=CCN(C(=O)c1ccc(C#N)cc1)c1nc2c(s1)CCCC2.
What is the InChIKey of 4-cyano-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is RGUGKIDTSYYMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-2-11-21(17(22)14-9-7-13(12-19)8-10-14)18-20-15-5-3-4-6-16(15)23-18/h2,7-10H,1,3-6,11H2.
What are the key properties of 4-cyano-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
4-cyano-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 323.42 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 8501451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).