5-chloro-2-[(3-chloro-5-nitrophenyl)methyl]-1,3-benzothiazole

C14H8Cl2N2O2S — CID 18511541

IUPAC5-chloro-2-[(3-chloro-5-nitrophenyl)methyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1cc(Cl)cc(Cc2nc3cc(Cl)ccc3s2)c1
InChIInChI=1S/C14H8Cl2N2O2S/c15-9-1-2-13-12(7-9)17-14(21-13)5-8-3-10(16)6-11(4-8)18(19)20/h1-4,6-7H,5H2
InChIKeyYDYCQECGRFNCNN-UHFFFAOYSA-N
MW339.20 g/mol
LogP5.10
Rot. Bonds3

About 5-chloro-2-[(3-chloro-5-nitrophenyl)methyl]-1,3-benzothiazole

5-chloro-2-[(3-chloro-5-nitrophenyl)methyl]-1,3-benzothiazole (PubChem CID 18511541) has the molecular formula C14H8Cl2N2O2S and a molecular weight of 339.20 g/mol. Its IUPAC name is 5-chloro-2-[(3-chloro-5-nitrophenyl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-2-[(3-chloro-5-nitrophenyl)methyl]-1,3-benzothiazole
PubChem CID18511541
Molecular FormulaC14H8Cl2N2O2S
Molecular Weight339.20 g/mol
Exact Mass337.97
IUPAC Name5-chloro-2-[(3-chloro-5-nitrophenyl)methyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1cc(Cl)cc(Cc2nc3cc(Cl)ccc3s2)c1
InChIInChI=1S/C14H8Cl2N2O2S/c15-9-1-2-13-12(7-9)17-14(21-13)5-8-3-10(16)6-11(4-8)18(19)20/h1-4,6-7H,5H2
InChIKeyYDYCQECGRFNCNN-UHFFFAOYSA-N
XLogP5.10
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.20
LogP ≤ 55.10
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 5-chloro-2-[(3-chloro-5-nitrophenyl)methyl]-1,3-benzothiazole?
The IUPAC name of 5-chloro-2-[(3-chloro-5-nitrophenyl)methyl]-1,3-benzothiazole (CID 18511541) is 5-chloro-2-[(3-chloro-5-nitrophenyl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-2-[(3-chloro-5-nitrophenyl)methyl]-1,3-benzothiazole?
The canonical SMILES for 5-chloro-2-[(3-chloro-5-nitrophenyl)methyl]-1,3-benzothiazole is O=[N+]([O-])c1cc(Cl)cc(Cc2nc3cc(Cl)ccc3s2)c1.
What is the InChIKey of 5-chloro-2-[(3-chloro-5-nitrophenyl)methyl]-1,3-benzothiazole?
The InChIKey is YDYCQECGRFNCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N2O2S/c15-9-1-2-13-12(7-9)17-14(21-13)5-8-3-10(16)6-11(4-8)18(19)20/h1-4,6-7H,5H2.
What are the key properties of 5-chloro-2-[(3-chloro-5-nitrophenyl)methyl]-1,3-benzothiazole?
5-chloro-2-[(3-chloro-5-nitrophenyl)methyl]-1,3-benzothiazole has a molecular weight of 339.20 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3-chloro-5-nitrophenyl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 18511541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).