2-[(2,6-dichloro-4-nitrophenyl)methyl]-1,3-benzothiazole;ethane

C16H14Cl2N2O2S — CID 90998674

IUPAC2-[(2,6-dichloro-4-nitrophenyl)methyl]-1,3-benzothiazole;ethane
SMILESCC.O=[N+]([O-])c1cc(Cl)c(Cc2nc3ccccc3s2)c(Cl)c1
InChIInChI=1S/C14H8Cl2N2O2S.C2H6/c15-10-5-8(18(19)20)6-11(16)9(10)7-14-17-12-3-1-2-4-13(12)21-14;1-2/h1-6H,7H2;1-2H3
InChIKeyZTBYUFOJNWUZEO-UHFFFAOYSA-N
MW369.27 g/mol
LogP6.13
Rot. Bonds3

About 2-[(2,6-dichloro-4-nitrophenyl)methyl]-1,3-benzothiazole;ethane

2-[(2,6-dichloro-4-nitrophenyl)methyl]-1,3-benzothiazole;ethane (PubChem CID 90998674) has the molecular formula C16H14Cl2N2O2S and a molecular weight of 369.27 g/mol. Its IUPAC name is 2-[(2,6-dichloro-4-nitrophenyl)methyl]-1,3-benzothiazole;ethane.

Molecular Properties

Compound Name2-[(2,6-dichloro-4-nitrophenyl)methyl]-1,3-benzothiazole;ethane
PubChem CID90998674
Molecular FormulaC16H14Cl2N2O2S
Molecular Weight369.27 g/mol
Exact Mass368.02
IUPAC Name2-[(2,6-dichloro-4-nitrophenyl)methyl]-1,3-benzothiazole;ethane
SMILESCC.O=[N+]([O-])c1cc(Cl)c(Cc2nc3ccccc3s2)c(Cl)c1
InChIInChI=1S/C14H8Cl2N2O2S.C2H6/c15-10-5-8(18(19)20)6-11(16)9(10)7-14-17-12-3-1-2-4-13(12)21-14;1-2/h1-6H,7H2;1-2H3
InChIKeyZTBYUFOJNWUZEO-UHFFFAOYSA-N
XLogP6.13
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.27
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-2-[(3-chloro-5-nitrophenyl)methyl]-1,3-benzothiazole
CID 18511541
6-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitropyrimidin-4-amine
CID 79825738
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 86577333
2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 12816137
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate
CID 9372535
1,3-benzothiazol-2-ylmethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2480198
2-(3,5-dinitrophenyl)sulfinyl-1,3-benzothiazole
CID 12027378
1,3-benzothiazol-2-ylmethyl 5-nitro-1-benzothiophene-2-carboxylate
CID 2325189
2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-benzothiazole
CID 8560374
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 4019087
4-(1,3-benzothiazol-2-ylmethyl)-2-ethylaniline
CID 81287573
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,5-dinitrobenzamide
CID 41026996

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichloro-4-nitrophenyl)methyl]-1,3-benzothiazole;ethane?
The IUPAC name of 2-[(2,6-dichloro-4-nitrophenyl)methyl]-1,3-benzothiazole;ethane (CID 90998674) is 2-[(2,6-dichloro-4-nitrophenyl)methyl]-1,3-benzothiazole;ethane.
What is the SMILES notation for 2-[(2,6-dichloro-4-nitrophenyl)methyl]-1,3-benzothiazole;ethane?
The canonical SMILES for 2-[(2,6-dichloro-4-nitrophenyl)methyl]-1,3-benzothiazole;ethane is CC.O=[N+]([O-])c1cc(Cl)c(Cc2nc3ccccc3s2)c(Cl)c1.
What is the InChIKey of 2-[(2,6-dichloro-4-nitrophenyl)methyl]-1,3-benzothiazole;ethane?
The InChIKey is ZTBYUFOJNWUZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N2O2S.C2H6/c15-10-5-8(18(19)20)6-11(16)9(10)7-14-17-12-3-1-2-4-13(12)21-14;1-2/h1-6H,7H2;1-2H3.
What are the key properties of 2-[(2,6-dichloro-4-nitrophenyl)methyl]-1,3-benzothiazole;ethane?
2-[(2,6-dichloro-4-nitrophenyl)methyl]-1,3-benzothiazole;ethane has a molecular weight of 369.27 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichloro-4-nitrophenyl)methyl]-1,3-benzothiazole;ethane is sourced from PubChem (CID 90998674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).