2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetonitrile

C18H13N3O4S — CID 8860981

IUPAC2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetonitrile
SMILESCOc1cc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)ccc1OCC#N
InChIInChI=1S/C18H13N3O4S/c1-24-16-10-12(2-5-15(16)25-9-8-19)3-7-18-20-14-11-13(21(22)23)4-6-17(14)26-18/h2-7,10-11H,9H2,1H3/b7-3+
InChIKeyWYGVWBWZSAQYAD-XVNBXDOJSA-N
MW367.39 g/mol
LogP4.29
Rot. Bonds6

About 2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetonitrile

2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetonitrile (PubChem CID 8860981) has the molecular formula C18H13N3O4S and a molecular weight of 367.39 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetonitrile
PubChem CID8860981
Molecular FormulaC18H13N3O4S
Molecular Weight367.39 g/mol
Exact Mass367.06
IUPAC Name2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetonitrile
SMILESCOc1cc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)ccc1OCC#N
InChIInChI=1S/C18H13N3O4S/c1-24-16-10-12(2-5-15(16)25-9-8-19)3-7-18-20-14-11-13(21(22)23)4-6-17(14)26-18/h2-7,10-11H,9H2,1H3/b7-3+
InChIKeyWYGVWBWZSAQYAD-XVNBXDOJSA-N
XLogP4.29
TPSA98.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 16959658
2-[(E)-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 16959665
2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135677260
2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 8861098
2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-nitro-1,3-benzothiazole
CID 3972990
5-nitro-2-[(E)-2-(4-propoxyphenyl)ethenyl]-1,3-benzothiazole
CID 16959660
2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 5126576
2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 4560944
2-[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dienyl]-5-nitro-1,3-benzothiazole
CID 47020816
2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 5031729
2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 8860944
2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetonitrile
CID 3961145

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetonitrile (CID 8860981) is 2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetonitrile is COc1cc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)ccc1OCC#N.
What is the InChIKey of 2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetonitrile?
The InChIKey is WYGVWBWZSAQYAD-XVNBXDOJSA-N. The full InChI is InChI=1S/C18H13N3O4S/c1-24-16-10-12(2-5-15(16)25-9-8-19)3-7-18-20-14-11-13(21(22)23)4-6-17(14)26-18/h2-7,10-11H,9H2,1H3/b7-3+.
What are the key properties of 2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetonitrile?
2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetonitrile has a molecular weight of 367.39 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetonitrile is sourced from PubChem (CID 8860981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).