(2E)-2-(2,2-dimethyl-3,5-dihydro-1,5-benzothiazepin-4-ylidene)propanenitrile

C14H16N2S — CID 820293

IUPAC(2E)-2-(2,2-dimethyl-3,5-dihydro-1,5-benzothiazepin-4-ylidene)propanenitrile
SMILESC/C(C#N)=C1/CC(C)(C)Sc2ccccc2N1
InChIInChI=1S/C14H16N2S/c1-10(9-15)12-8-14(2,3)17-13-7-5-4-6-11(13)16-12/h4-7,16H,8H2,1-3H3/b12-10+
InChIKeyGQZINYLCRBDSQA-ZRDIBKRKSA-N
MW244.36 g/mol
LogP4.17
Rot. Bonds

About (2E)-2-(2,2-dimethyl-3,5-dihydro-1,5-benzothiazepin-4-ylidene)propanenitrile

(2E)-2-(2,2-dimethyl-3,5-dihydro-1,5-benzothiazepin-4-ylidene)propanenitrile (PubChem CID 820293) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is (2E)-2-(2,2-dimethyl-3,5-dihydro-1,5-benzothiazepin-4-ylidene)propanenitrile.

Molecular Properties

Compound Name(2E)-2-(2,2-dimethyl-3,5-dihydro-1,5-benzothiazepin-4-ylidene)propanenitrile
PubChem CID820293
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name(2E)-2-(2,2-dimethyl-3,5-dihydro-1,5-benzothiazepin-4-ylidene)propanenitrile
SMILESC/C(C#N)=C1/CC(C)(C)Sc2ccccc2N1
InChIInChI=1S/C14H16N2S/c1-10(9-15)12-8-14(2,3)17-13-7-5-4-6-11(13)16-12/h4-7,16H,8H2,1-3H3/b12-10+
InChIKeyGQZINYLCRBDSQA-ZRDIBKRKSA-N
XLogP4.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-methylphenyl)acetonitrile
CID 70532653
2,2-dimethyl-4H-1,4-benzothiazin-3-one
CID 13293492
(3R)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine-3-carbonitrile
CID 131092083
(2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-(2,4-dichlorophenyl)acetonitrile
CID 70533706
(2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-(3,4-dichlorophenyl)acetonitrile
CID 70533275
2,2-dimethyl-4,5-dihydro-3H-1,5-benzothiazepin-3-amine
CID 90037239
2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 70532833
2-(3-oxoisoindol-1-ylidene)propanenitrile
CID 72810057
CID 7012356
CID 7012356
ethane;10H-phenothiazine
CID 90730014
2-methyl-2-phenyl-4H-1,4-benzothiazin-3-one
CID 13293493
(3R)-2,2,3-trimethyl-3,4-dihydro-1,4-benzothiazine
CID 177471247

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2,2-dimethyl-3,5-dihydro-1,5-benzothiazepin-4-ylidene)propanenitrile?
The IUPAC name of (2E)-2-(2,2-dimethyl-3,5-dihydro-1,5-benzothiazepin-4-ylidene)propanenitrile (CID 820293) is (2E)-2-(2,2-dimethyl-3,5-dihydro-1,5-benzothiazepin-4-ylidene)propanenitrile.
What is the SMILES notation for (2E)-2-(2,2-dimethyl-3,5-dihydro-1,5-benzothiazepin-4-ylidene)propanenitrile?
The canonical SMILES for (2E)-2-(2,2-dimethyl-3,5-dihydro-1,5-benzothiazepin-4-ylidene)propanenitrile is C/C(C#N)=C1/CC(C)(C)Sc2ccccc2N1.
What is the InChIKey of (2E)-2-(2,2-dimethyl-3,5-dihydro-1,5-benzothiazepin-4-ylidene)propanenitrile?
The InChIKey is GQZINYLCRBDSQA-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H16N2S/c1-10(9-15)12-8-14(2,3)17-13-7-5-4-6-11(13)16-12/h4-7,16H,8H2,1-3H3/b12-10+.
What are the key properties of (2E)-2-(2,2-dimethyl-3,5-dihydro-1,5-benzothiazepin-4-ylidene)propanenitrile?
(2E)-2-(2,2-dimethyl-3,5-dihydro-1,5-benzothiazepin-4-ylidene)propanenitrile has a molecular weight of 244.36 g/mol, XLogP of 4.17, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2,2-dimethyl-3,5-dihydro-1,5-benzothiazepin-4-ylidene)propanenitrile is sourced from PubChem (CID 820293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).