2-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile

C19H9Cl2N3S2 — CID 2817342

IUPAC2-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=CC=C(Sc1nc2cc(Cl)ccc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C19H9Cl2N3S2/c20-14-4-2-13(3-5-14)17(7-1-12(10-22)11-23)25-19-24-16-9-15(21)6-8-18(16)26-19/h1-9H
InChIKeyUJZRCJBZEJHBEV-UHFFFAOYSA-N
MW414.34 g/mol
LogP6.71
Rot. Bonds4

About 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile

2-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile (PubChem CID 2817342) has the molecular formula C19H9Cl2N3S2 and a molecular weight of 414.34 g/mol. Its IUPAC name is 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile
PubChem CID2817342
Molecular FormulaC19H9Cl2N3S2
Molecular Weight414.34 g/mol
Exact Mass412.96
IUPAC Name2-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=CC=C(Sc1nc2cc(Cl)ccc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C19H9Cl2N3S2/c20-14-4-2-13(3-5-14)17(7-1-12(10-22)11-23)25-19-24-16-9-15(21)6-8-18(16)26-19/h1-9H
InChIKeyUJZRCJBZEJHBEV-UHFFFAOYSA-N
XLogP6.71
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.34
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile (CID 2817342) is 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile is N#CC(C#N)=CC=C(Sc1nc2cc(Cl)ccc2s1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile?
The InChIKey is UJZRCJBZEJHBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9Cl2N3S2/c20-14-4-2-13(3-5-14)17(7-1-12(10-22)11-23)25-19-24-16-9-15(21)6-8-18(16)26-19/h1-9H.
What are the key properties of 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile?
2-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile has a molecular weight of 414.34 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 2817342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).