5-nitro-2-[(E)-2-(4-propoxyphenyl)ethenyl]-1,3-benzothiazole

C18H16N2O3S — CID 16959660

IUPAC5-nitro-2-[(E)-2-(4-propoxyphenyl)ethenyl]-1,3-benzothiazole
SMILESCCCOc1ccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C18H16N2O3S/c1-2-11-23-15-7-3-13(4-8-15)5-10-18-19-16-12-14(20(21)22)6-9-17(16)24-18/h3-10,12H,2,11H2,1H3/b10-5+
InChIKeyKBBQAHAUOQZWEZ-BJMVGYQFSA-N
MW340.40 g/mol
LogP5.16
Rot. Bonds6

About 5-nitro-2-[(E)-2-(4-propoxyphenyl)ethenyl]-1,3-benzothiazole

5-nitro-2-[(E)-2-(4-propoxyphenyl)ethenyl]-1,3-benzothiazole (PubChem CID 16959660) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 5-nitro-2-[(E)-2-(4-propoxyphenyl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-nitro-2-[(E)-2-(4-propoxyphenyl)ethenyl]-1,3-benzothiazole
PubChem CID16959660
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name5-nitro-2-[(E)-2-(4-propoxyphenyl)ethenyl]-1,3-benzothiazole
SMILESCCCOc1ccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C18H16N2O3S/c1-2-11-23-15-7-3-13(4-8-15)5-10-18-19-16-12-14(20(21)22)6-9-17(16)24-18/h3-10,12H,2,11H2,1H3/b10-5+
InChIKeyKBBQAHAUOQZWEZ-BJMVGYQFSA-N
XLogP5.16
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.40
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 4560944
2-[(E)-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 16959665
2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 5031729
2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetonitrile
CID 8860981
2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 8860944
1-nitro-4-[(1E,3E,5E)-6-(4-propoxyphenyl)hexa-1,3,5-trienyl]benzene
CID 139039273
2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole
CID 7515535
2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135677260
2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 7515538
2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 8861098
2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 8860931

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(E)-2-(4-propoxyphenyl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 5-nitro-2-[(E)-2-(4-propoxyphenyl)ethenyl]-1,3-benzothiazole (CID 16959660) is 5-nitro-2-[(E)-2-(4-propoxyphenyl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 5-nitro-2-[(E)-2-(4-propoxyphenyl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 5-nitro-2-[(E)-2-(4-propoxyphenyl)ethenyl]-1,3-benzothiazole is CCCOc1ccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)cc1.
What is the InChIKey of 5-nitro-2-[(E)-2-(4-propoxyphenyl)ethenyl]-1,3-benzothiazole?
The InChIKey is KBBQAHAUOQZWEZ-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-2-11-23-15-7-3-13(4-8-15)5-10-18-19-16-12-14(20(21)22)6-9-17(16)24-18/h3-10,12H,2,11H2,1H3/b10-5+.
What are the key properties of 5-nitro-2-[(E)-2-(4-propoxyphenyl)ethenyl]-1,3-benzothiazole?
5-nitro-2-[(E)-2-(4-propoxyphenyl)ethenyl]-1,3-benzothiazole has a molecular weight of 340.40 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(E)-2-(4-propoxyphenyl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 16959660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).