6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole

C10H9ClN2O2S — CID 158602969

IUPAC6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole
SMILESCc1nc2c(C)c([N+](=O)[O-])c(Cl)c(C)c2s1
InChIInChI=1S/C10H9ClN2O2S/c1-4-7(11)9(13(14)15)5(2)8-10(4)16-6(3)12-8/h1-3H3
InChIKeySEUVUDUKYRVFIR-UHFFFAOYSA-N
MW256.71 g/mol
LogP3.78
Rot. Bonds1

About 6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole

6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole (PubChem CID 158602969) has the molecular formula C10H9ClN2O2S and a molecular weight of 256.71 g/mol. Its IUPAC name is 6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole
PubChem CID158602969
Molecular FormulaC10H9ClN2O2S
Molecular Weight256.71 g/mol
Exact Mass256.01
IUPAC Name6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole
SMILESCc1nc2c(C)c([N+](=O)[O-])c(Cl)c(C)c2s1
InChIInChI=1S/C10H9ClN2O2S/c1-4-7(11)9(13(14)15)5(2)8-10(4)16-6(3)12-8/h1-3H3
InChIKeySEUVUDUKYRVFIR-UHFFFAOYSA-N
XLogP3.78
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole?
The IUPAC name of 6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole (CID 158602969) is 6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole.
What is the SMILES notation for 6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole?
The canonical SMILES for 6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole is Cc1nc2c(C)c([N+](=O)[O-])c(Cl)c(C)c2s1.
What is the InChIKey of 6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole?
The InChIKey is SEUVUDUKYRVFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2S/c1-4-7(11)9(13(14)15)5(2)8-10(4)16-6(3)12-8/h1-3H3.
What are the key properties of 6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole?
6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole has a molecular weight of 256.71 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole is sourced from PubChem (CID 158602969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).