(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile

C25H20N2O2S2 — CID 6175429

IUPAC(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)Sc2nc3ccccc3s2)ccc1OCc1ccccc1
InChIInChI=1S/C25H20N2O2S2/c1-2-28-23-15-19(12-13-22(23)29-17-18-8-4-3-5-9-18)14-20(16-26)30-25-27-21-10-6-7-11-24(21)31-25/h3-15H,2,17H2,1H3/b20-14+
InChIKeyQYOPLLUTYWTRLM-XSFVSMFZSA-N
MW444.58 g/mol
LogP6.93
Rot. Bonds8

About (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile (PubChem CID 6175429) has the molecular formula C25H20N2O2S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
PubChem CID6175429
Molecular FormulaC25H20N2O2S2
Molecular Weight444.58 g/mol
Exact Mass444.10
IUPAC Name(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)Sc2nc3ccccc3s2)ccc1OCc1ccccc1
InChIInChI=1S/C25H20N2O2S2/c1-2-28-23-15-19(12-13-22(23)29-17-18-8-4-3-5-9-18)14-20(16-26)30-25-27-21-10-6-7-11-24(21)31-25/h3-15H,2,17H2,1H3/b20-14+
InChIKeyQYOPLLUTYWTRLM-XSFVSMFZSA-N
XLogP6.93
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.93
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-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile
CID 5029166
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 3522365
2-(1,3-benzothiazol-2-yl)-3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 20998227
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 4216154
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 4033723
(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-(4-bromophenyl)prop-2-enenitrile
CID 4222238
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile
CID 110532944
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126388557
2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole
CID 126197669
2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3988736

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile (CID 6175429) is (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile is CCOc1cc(/C=C(\C#N)Sc2nc3ccccc3s2)ccc1OCc1ccccc1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile?
The InChIKey is QYOPLLUTYWTRLM-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H20N2O2S2/c1-2-28-23-15-19(12-13-22(23)29-17-18-8-4-3-5-9-18)14-20(16-26)30-25-27-21-10-6-7-11-24(21)31-25/h3-15H,2,17H2,1H3/b20-14+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile has a molecular weight of 444.58 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 6175429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).