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

C17H12N2O2S2 — CID 4216154

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)Sc2nc3ccccc3s2)ccc1O
InChIInChI=1S/C17H12N2O2S2/c1-21-15-9-11(6-7-14(15)20)8-12(10-18)22-17-19-13-4-2-3-5-16(13)23-17/h2-9,20H,1H3
InChIKeyCAWMDBNSYQNWIM-UHFFFAOYSA-N
MW340.43 g/mol
LogP4.67
Rot. Bonds4

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

2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile (PubChem CID 4216154) has the molecular formula C17H12N2O2S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
PubChem CID4216154
Molecular FormulaC17H12N2O2S2
Molecular Weight340.43 g/mol
Exact Mass340.03
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)Sc2nc3ccccc3s2)ccc1O
InChIInChI=1S/C17H12N2O2S2/c1-21-15-9-11(6-7-14(15)20)8-12(10-18)22-17-19-13-4-2-3-5-16(13)23-17/h2-9,20H,1H3
InChIKeyCAWMDBNSYQNWIM-UHFFFAOYSA-N
XLogP4.67
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 54.67
H-Bond Donors ≤ 51
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-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 3522365
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-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 6175429
2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 3734532
(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-methyl-3-nitrophenyl)prop-2-enenitrile
CID 3630996
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-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-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile
CID 2984361
2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
CID 4797184

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile (CID 4216154) is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile is COc1cc(C=C(C#N)Sc2nc3ccccc3s2)ccc1O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?
The InChIKey is CAWMDBNSYQNWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S2/c1-21-15-9-11(6-7-14(15)20)8-12(10-18)22-17-19-13-4-2-3-5-16(13)23-17/h2-9,20H,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile has a molecular weight of 340.43 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 4216154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).