(E)-4-chloro-2-(5-chloro-1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile

C11H6Cl2N2OS — CID 170997464

IUPAC(E)-4-chloro-2-(5-chloro-1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile
SMILESN#C/C(=C(\O)CCl)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C11H6Cl2N2OS/c12-4-9(16)7(5-14)11-15-8-3-6(13)1-2-10(8)17-11/h1-3,16H,4H2/b9-7+
InChIKeyUHRZXYIHBPQWMZ-VQHVLOKHSA-N
MW285.16 g/mol
LogP3.98
Rot. Bonds2

About (E)-4-chloro-2-(5-chloro-1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile

(E)-4-chloro-2-(5-chloro-1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile (PubChem CID 170997464) has the molecular formula C11H6Cl2N2OS and a molecular weight of 285.16 g/mol. Its IUPAC name is (E)-4-chloro-2-(5-chloro-1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name(E)-4-chloro-2-(5-chloro-1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile
PubChem CID170997464
Molecular FormulaC11H6Cl2N2OS
Molecular Weight285.16 g/mol
Exact Mass283.96
IUPAC Name(E)-4-chloro-2-(5-chloro-1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile
SMILESN#C/C(=C(\O)CCl)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C11H6Cl2N2OS/c12-4-9(16)7(5-14)11-15-8-3-6(13)1-2-10(8)17-11/h1-3,16H,4H2/b9-7+
InChIKeyUHRZXYIHBPQWMZ-VQHVLOKHSA-N
XLogP3.98
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.16
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 137162741
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
CID 135529139
(Z)-5-bromo-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pent-2-enenitrile
CID 135607917
(Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 135883416
2-(1H-benzimidazol-2-yl)-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-hydroxybut-2-enenitrile
CID 3248609
(E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-pyridin-3-ylprop-2-enenitrile
CID 25336065
(Z)-4-bromo-4-chloro-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]but-2-enenitrile
CID 135607822
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,5-dichlorothiophen-3-yl)-3-hydroxyprop-2-enenitrile
CID 135427147
4-chloro-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile
CID 141160692
2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
CID 4702605
methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-oxopropanoate
CID 82667356
(Z)-2-(1,3-benzothiazol-2-yl)-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 135959689

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-2-(5-chloro-1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile?
The IUPAC name of (E)-4-chloro-2-(5-chloro-1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile (CID 170997464) is (E)-4-chloro-2-(5-chloro-1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile.
What is the SMILES notation for (E)-4-chloro-2-(5-chloro-1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile?
The canonical SMILES for (E)-4-chloro-2-(5-chloro-1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile is N#C/C(=C(\O)CCl)c1nc2cc(Cl)ccc2s1.
What is the InChIKey of (E)-4-chloro-2-(5-chloro-1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile?
The InChIKey is UHRZXYIHBPQWMZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H6Cl2N2OS/c12-4-9(16)7(5-14)11-15-8-3-6(13)1-2-10(8)17-11/h1-3,16H,4H2/b9-7+.
What are the key properties of (E)-4-chloro-2-(5-chloro-1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile?
(E)-4-chloro-2-(5-chloro-1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile has a molecular weight of 285.16 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-2-(5-chloro-1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 170997464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).