2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile

C18H14N2O2S2 — CID 3522365

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)Sc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C18H14N2O2S2/c1-21-15-8-7-12(10-16(15)22-2)9-13(11-19)23-18-20-14-5-3-4-6-17(14)24-18/h3-10H,1-2H3
InChIKeyPQJDJRYWRGQTQN-UHFFFAOYSA-N
MW354.46 g/mol
LogP4.97
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile

2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 3522365) has the molecular formula C18H14N2O2S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
PubChem CID3522365
Molecular FormulaC18H14N2O2S2
Molecular Weight354.46 g/mol
Exact Mass354.05
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)Sc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C18H14N2O2S2/c1-21-15-8-7-12(10-16(15)22-2)9-13(11-19)23-18-20-14-5-3-4-6-17(14)24-18/h3-10H,1-2H3
InChIKeyPQJDJRYWRGQTQN-UHFFFAOYSA-N
XLogP4.97
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 4216154
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 6175429
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 4260958
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enenitrile
CID 4222238
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enenitrile
CID 2224318
2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile
CID 5029166
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
CID 3630996
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 5222640
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 126388384
2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 3469156
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile
CID 2984361
2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 3156923

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile (CID 3522365) is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile is COc1ccc(C=C(C#N)Sc2nc3ccccc3s2)cc1OC.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is PQJDJRYWRGQTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2S2/c1-21-15-8-7-12(10-16(15)22-2)9-13(11-19)23-18-20-14-5-3-4-6-17(14)24-18/h3-10H,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 354.46 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 3522365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).