2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole

C16H11BrN2O3S — CID 5126576

IUPAC2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
SMILESCOc1ccc(Br)cc1C=Cc1nc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C16H11BrN2O3S/c1-22-14-5-3-11(17)8-10(14)2-7-16-18-13-9-12(19(20)21)4-6-15(13)23-16/h2-9H,1H3
InChIKeyISKPMNNJDTUDMQ-UHFFFAOYSA-N
MW391.25 g/mol
LogP5.15
Rot. Bonds4

About 2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole

2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole (PubChem CID 5126576) has the molecular formula C16H11BrN2O3S and a molecular weight of 391.25 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
PubChem CID5126576
Molecular FormulaC16H11BrN2O3S
Molecular Weight391.25 g/mol
Exact Mass389.97
IUPAC Name2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
SMILESCOc1ccc(Br)cc1C=Cc1nc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C16H11BrN2O3S/c1-22-14-5-3-11(17)8-10(14)2-7-16-18-13-9-12(19(20)21)4-6-15(13)23-16/h2-9H,1H3
InChIKeyISKPMNNJDTUDMQ-UHFFFAOYSA-N
XLogP5.15
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.25
LogP ≤ 55.15
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-[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dienyl]-5-nitro-1,3-benzothiazole
CID 47020816
6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 8861144
2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 8861010
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-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 16959658
2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetonitrile
CID 8860981
2-[2-[2-(difluoromethoxy)phenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 5038327
2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole
CID 7515535
2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 8860944
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole?
The IUPAC name of 2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole (CID 5126576) is 2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole is COc1ccc(Br)cc1C=Cc1nc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of 2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole?
The InChIKey is ISKPMNNJDTUDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O3S/c1-22-14-5-3-11(17)8-10(14)2-7-16-18-13-9-12(19(20)21)4-6-15(13)23-16/h2-9H,1H3.
What are the key properties of 2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole?
2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole has a molecular weight of 391.25 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole is sourced from PubChem (CID 5126576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).