2-[3-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile

C20H13N3OS2 — CID 2818181

IUPAC2-[3-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile
SMILESCOc1ccc(C(=CC=C(C#N)C#N)Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H13N3OS2/c1-24-16-9-7-15(8-10-16)18(11-6-14(12-21)13-22)25-20-23-17-4-2-3-5-19(17)26-20/h2-11H,1H3
InChIKeyRDYSRPPSUCPBDW-UHFFFAOYSA-N
MW375.48 g/mol
LogP5.41
Rot. Bonds5

About 2-[3-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile

2-[3-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile (PubChem CID 2818181) has the molecular formula C20H13N3OS2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile
PubChem CID2818181
Molecular FormulaC20H13N3OS2
Molecular Weight375.48 g/mol
Exact Mass375.05
IUPAC Name2-[3-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile
SMILESCOc1ccc(C(=CC=C(C#N)C#N)Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H13N3OS2/c1-24-16-9-7-15(8-10-16)18(11-6-14(12-21)13-22)25-20-23-17-4-2-3-5-19(17)26-20/h2-11H,1H3
InChIKeyRDYSRPPSUCPBDW-UHFFFAOYSA-N
XLogP5.41
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.48
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile (CID 2818181) is 2-[3-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile is COc1ccc(C(=CC=C(C#N)C#N)Sc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile?
The InChIKey is RDYSRPPSUCPBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3OS2/c1-24-16-9-7-15(8-10-16)18(11-6-14(12-21)13-22)25-20-23-17-4-2-3-5-19(17)26-20/h2-11H,1H3.
What are the key properties of 2-[3-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile?
2-[3-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile has a molecular weight of 375.48 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 2818181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).