(Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-5-cyclopropyl-3-oxohex-4-enenitrile

C16H13ClN2OS — CID 56796751

IUPAC(Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-5-cyclopropyl-3-oxohex-4-enenitrile
SMILESC/C(=C/C(=O)C(C#N)c1nc2cc(Cl)ccc2s1)C1CC1
InChIInChI=1S/C16H13ClN2OS/c1-9(10-2-3-10)6-14(20)12(8-18)16-19-13-7-11(17)4-5-15(13)21-16/h4-7,10,12H,2-3H2,1H3/b9-6-
InChIKeyROMMJHYULAOUPS-TWGQIWQCSA-N
MW316.81 g/mol
LogP4.48
Rot. Bonds4

About (Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-5-cyclopropyl-3-oxohex-4-enenitrile

(Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-5-cyclopropyl-3-oxohex-4-enenitrile (PubChem CID 56796751) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is (Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-5-cyclopropyl-3-oxohex-4-enenitrile.

Molecular Properties

Compound Name(Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-5-cyclopropyl-3-oxohex-4-enenitrile
PubChem CID56796751
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name(Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-5-cyclopropyl-3-oxohex-4-enenitrile
SMILESC/C(=C/C(=O)C(C#N)c1nc2cc(Cl)ccc2s1)C1CC1
InChIInChI=1S/C16H13ClN2OS/c1-9(10-2-3-10)6-14(20)12(8-18)16-19-13-7-11(17)4-5-15(13)21-16/h4-7,10,12H,2-3H2,1H3/b9-6-
InChIKeyROMMJHYULAOUPS-TWGQIWQCSA-N
XLogP4.48
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-3-oxopent-4-enenitrile
CID 76888138
(2R)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile
CID 95573005
(2S)-2-(5-chloro-1,3-benzothiazol-2-yl)-2-cyano-N-phenylacetamide
CID 99578086
(2S)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-5,5-dicyclopropyl-3-oxopent-4-enenitrile
CID 136731478
[(1R)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl] (2R)-1,4-dioxane-2-carboxylate
CID 96503615
5-chloro-2-pentan-2-yl-1,3-benzothiazole
CID 91375937
(2R)-2-(1,3-benzothiazol-2-yl)-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanenitrile
CID 2095549
3-amino-3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid
CID 18427339
2-butan-2-yl-5-chloro-1,3-benzothiazole
CID 58291254
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile
CID 97259268
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 46564193
(2R)-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]propanenitrile
CID 100898548

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-5-cyclopropyl-3-oxohex-4-enenitrile?
The IUPAC name of (Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-5-cyclopropyl-3-oxohex-4-enenitrile (CID 56796751) is (Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-5-cyclopropyl-3-oxohex-4-enenitrile.
What is the SMILES notation for (Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-5-cyclopropyl-3-oxohex-4-enenitrile?
The canonical SMILES for (Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-5-cyclopropyl-3-oxohex-4-enenitrile is C/C(=C/C(=O)C(C#N)c1nc2cc(Cl)ccc2s1)C1CC1.
What is the InChIKey of (Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-5-cyclopropyl-3-oxohex-4-enenitrile?
The InChIKey is ROMMJHYULAOUPS-TWGQIWQCSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c1-9(10-2-3-10)6-14(20)12(8-18)16-19-13-7-11(17)4-5-15(13)21-16/h4-7,10,12H,2-3H2,1H3/b9-6-.
What are the key properties of (Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-5-cyclopropyl-3-oxohex-4-enenitrile?
(Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-5-cyclopropyl-3-oxohex-4-enenitrile has a molecular weight of 316.81 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-5-cyclopropyl-3-oxohex-4-enenitrile is sourced from PubChem (CID 56796751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).