(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide

C13H9N3OS — CID 100683219

IUPAC(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)[C@@H](C#N)c1nc2ccccc2s1
InChIInChI=1S/C13H9N3OS/c1-2-7-15-12(17)9(8-14)13-16-10-5-3-4-6-11(10)18-13/h1,3-6,9H,7H2,(H,15,17)/t9-/m1/s1
InChIKeyVCBVUGOYPMMVDN-SECBINFHSA-N
MW255.30 g/mol
LogP1.65
Rot. Bonds3

About (2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide

(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide (PubChem CID 100683219) has the molecular formula C13H9N3OS and a molecular weight of 255.30 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide
PubChem CID100683219
Molecular FormulaC13H9N3OS
Molecular Weight255.30 g/mol
Exact Mass255.05
IUPAC Name(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)[C@@H](C#N)c1nc2ccccc2s1
InChIInChI=1S/C13H9N3OS/c1-2-7-15-12(17)9(8-14)13-16-10-5-3-4-6-11(10)18-13/h1,3-6,9H,7H2,(H,15,17)/t9-/m1/s1
InChIKeyVCBVUGOYPMMVDN-SECBINFHSA-N
XLogP1.65
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-pyridin-4-ylacetamide
CID 94817456
(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile
CID 94199272
2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 15323295
methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate
CID 75740175
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-[6-(diethylamino)-3-pyridinyl]acetamide
CID 52504158
2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 40596091
4-(2-aminophenyl)sulfanyl-2-(1,3-benzothiazol-2-yl)-3-oxobutanenitrile
CID 71732701
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile
CID 97259268
3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide
CID 27741117
(2S)-2-(5-chloro-1,3-benzothiazol-2-yl)-2-cyano-N-phenylacetamide
CID 99578086
2-(1,3-benzothiazol-2-yl)-N-hydroxy-2-phenylacetamide
CID 87443913
(2S)-2-(1,3-benzothiazol-2-yl)-3-iminopentanedinitrile
CID 7712777

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide?
The IUPAC name of (2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide (CID 100683219) is (2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide is C#CCNC(=O)[C@@H](C#N)c1nc2ccccc2s1.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide?
The InChIKey is VCBVUGOYPMMVDN-SECBINFHSA-N. The full InChI is InChI=1S/C13H9N3OS/c1-2-7-15-12(17)9(8-14)13-16-10-5-3-4-6-11(10)18-13/h1,3-6,9H,7H2,(H,15,17)/t9-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide?
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide has a molecular weight of 255.30 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide is sourced from PubChem (CID 100683219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).