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

C16H12N2O2S2 — CID 4560944

IUPAC2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitro-1,3-benzothiazole
SMILESCSc1ccc(C=Cc2nc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C16H12N2O2S2/c1-21-13-6-2-11(3-7-13)4-9-16-17-14-10-12(18(19)20)5-8-15(14)22-16/h2-10H,1H3
InChIKeyDEAYKBJVYKNPEY-UHFFFAOYSA-N
MW328.42 g/mol
LogP5.10
Rot. Bonds4

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

2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitro-1,3-benzothiazole (PubChem CID 4560944) has the molecular formula C16H12N2O2S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitro-1,3-benzothiazole
PubChem CID4560944
Molecular FormulaC16H12N2O2S2
Molecular Weight328.42 g/mol
Exact Mass328.03
IUPAC Name2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitro-1,3-benzothiazole
SMILESCSc1ccc(C=Cc2nc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C16H12N2O2S2/c1-21-13-6-2-11(3-7-13)4-9-16-17-14-10-12(18(19)20)5-8-15(14)22-16/h2-10H,1H3
InChIKeyDEAYKBJVYKNPEY-UHFFFAOYSA-N
XLogP5.10
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.42
LogP ≤ 55.10
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

5-nitro-2-[(E)-2-(4-propoxyphenyl)ethenyl]-1,3-benzothiazole
CID 16959660
2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 8860944
2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 8860931
2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole
CID 7515535
2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 7515538
5-fluoro-2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 54311018
2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135677260
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-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 8861098
4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid
CID 3302488
2-[(E)-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 16959665

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitro-1,3-benzothiazole?
The IUPAC name of 2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitro-1,3-benzothiazole (CID 4560944) is 2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitro-1,3-benzothiazole is CSc1ccc(C=Cc2nc3cc([N+](=O)[O-])ccc3s2)cc1.
What is the InChIKey of 2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitro-1,3-benzothiazole?
The InChIKey is DEAYKBJVYKNPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S2/c1-21-13-6-2-11(3-7-13)4-9-16-17-14-10-12(18(19)20)5-8-15(14)22-16/h2-10H,1H3.
What are the key properties of 2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitro-1,3-benzothiazole?
2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitro-1,3-benzothiazole has a molecular weight of 328.42 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitro-1,3-benzothiazole is sourced from PubChem (CID 4560944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).