2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole

C14H10N2O2S2 — CID 7515535

IUPAC2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole
SMILESCc1ccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)s1
InChIInChI=1S/C14H10N2O2S2/c1-9-2-4-11(19-9)5-7-14-15-12-8-10(16(17)18)3-6-13(12)20-14/h2-8H,1H3/b7-5+
InChIKeyHCDOOUWHYAGEBK-FNORWQNLSA-N
MW302.38 g/mol
LogP4.74
Rot. Bonds3

About 2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole

2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole (PubChem CID 7515535) has the molecular formula C14H10N2O2S2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole
PubChem CID7515535
Molecular FormulaC14H10N2O2S2
Molecular Weight302.38 g/mol
Exact Mass302.02
IUPAC Name2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole
SMILESCc1ccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)s1
InChIInChI=1S/C14H10N2O2S2/c1-9-2-4-11(19-9)5-7-14-15-12-8-10(16(17)18)3-6-13(12)20-14/h2-8H,1H3/b7-5+
InChIKeyHCDOOUWHYAGEBK-FNORWQNLSA-N
XLogP4.74
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 54.74
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-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 4560944
2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 8860931
2-[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dienyl]-5-nitro-1,3-benzothiazole
CID 47020816
2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 8860944
2-[2-[2-(difluoromethoxy)phenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 5038327
2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-6-nitro-1,3-benzothiazole
CID 27113727
2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 8861098
2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 5126576
5-nitro-2-[(E)-2-(4-propoxyphenyl)ethenyl]-1,3-benzothiazole
CID 16959660
2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 8861010
2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 5034143
2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135677260

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole (CID 7515535) is 2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole is Cc1ccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)s1.
What is the InChIKey of 2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole?
The InChIKey is HCDOOUWHYAGEBK-FNORWQNLSA-N. The full InChI is InChI=1S/C14H10N2O2S2/c1-9-2-4-11(19-9)5-7-14-15-12-8-10(16(17)18)3-6-13(12)20-14/h2-8H,1H3/b7-5+.
What are the key properties of 2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole?
2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole has a molecular weight of 302.38 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole is sourced from PubChem (CID 7515535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).