4-(7-chloro-1,3-benzothiazol-2-yl)-2-nitroaniline

C13H8ClN3O2S — CID 60835566

IUPAC4-(7-chloro-1,3-benzothiazol-2-yl)-2-nitroaniline
SMILESNc1ccc(-c2nc3cccc(Cl)c3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8ClN3O2S/c14-8-2-1-3-10-12(8)20-13(16-10)7-4-5-9(15)11(6-7)17(18)19/h1-6H,15H2
InChIKeyDUBFOLSGOQRPHP-UHFFFAOYSA-N
MW305.75 g/mol
LogP4.11
Rot. Bonds2

About 4-(7-chloro-1,3-benzothiazol-2-yl)-2-nitroaniline

4-(7-chloro-1,3-benzothiazol-2-yl)-2-nitroaniline (PubChem CID 60835566) has the molecular formula C13H8ClN3O2S and a molecular weight of 305.75 g/mol. Its IUPAC name is 4-(7-chloro-1,3-benzothiazol-2-yl)-2-nitroaniline.

Molecular Properties

Compound Name4-(7-chloro-1,3-benzothiazol-2-yl)-2-nitroaniline
PubChem CID60835566
Molecular FormulaC13H8ClN3O2S
Molecular Weight305.75 g/mol
Exact Mass305.00
IUPAC Name4-(7-chloro-1,3-benzothiazol-2-yl)-2-nitroaniline
SMILESNc1ccc(-c2nc3cccc(Cl)c3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8ClN3O2S/c14-8-2-1-3-10-12(8)20-13(16-10)7-4-5-9(15)11(6-7)17(18)19/h1-6H,15H2
InChIKeyDUBFOLSGOQRPHP-UHFFFAOYSA-N
XLogP4.11
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.75
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(7-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline
CID 43306317
2-chloro-5-(7-chloro-1,3-benzothiazol-2-yl)aniline
CID 43306332
2-(4-amino-3-nitrophenyl)-1,3-benzothiazol-6-ol
CID 102106626
5-(7-chloro-1,3-benzothiazol-2-yl)benzene-1,3-diol
CID 107704631
4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline
CID 79520494
4-(4-chlorophenyl)-2-nitroaniline
CID 10776983
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
2-[3-(7-chloro-1,3-benzothiazol-2-yl)phenyl]ethanamine
CID 55237049
2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole
CID 126199871
4-[2-chloro-6-(trifluoromethoxy)phenyl]-2-nitroaniline
CID 138490320
4-chloro-2-nitroaniline
CID 6979
2-(7-chloro-1,3-benzothiazol-2-yl)-6-methylaniline
CID 43306330

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-1,3-benzothiazol-2-yl)-2-nitroaniline?
The IUPAC name of 4-(7-chloro-1,3-benzothiazol-2-yl)-2-nitroaniline (CID 60835566) is 4-(7-chloro-1,3-benzothiazol-2-yl)-2-nitroaniline.
What is the SMILES notation for 4-(7-chloro-1,3-benzothiazol-2-yl)-2-nitroaniline?
The canonical SMILES for 4-(7-chloro-1,3-benzothiazol-2-yl)-2-nitroaniline is Nc1ccc(-c2nc3cccc(Cl)c3s2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(7-chloro-1,3-benzothiazol-2-yl)-2-nitroaniline?
The InChIKey is DUBFOLSGOQRPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O2S/c14-8-2-1-3-10-12(8)20-13(16-10)7-4-5-9(15)11(6-7)17(18)19/h1-6H,15H2.
What are the key properties of 4-(7-chloro-1,3-benzothiazol-2-yl)-2-nitroaniline?
4-(7-chloro-1,3-benzothiazol-2-yl)-2-nitroaniline has a molecular weight of 305.75 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-1,3-benzothiazol-2-yl)-2-nitroaniline is sourced from PubChem (CID 60835566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).