4-(1,3-benzothiazol-5-yl)-2-nitroaniline

C13H9N3O2S — CID 59282877

IUPAC4-(1,3-benzothiazol-5-yl)-2-nitroaniline
SMILESNc1ccc(-c2ccc3scnc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9N3O2S/c14-10-3-1-9(6-12(10)16(17)18)8-2-4-13-11(5-8)15-7-19-13/h1-7H,14H2
InChIKeyKZJWVVPQRQUJMQ-UHFFFAOYSA-N
MW271.30 g/mol
LogP3.45
Rot. Bonds2

About 4-(1,3-benzothiazol-5-yl)-2-nitroaniline

4-(1,3-benzothiazol-5-yl)-2-nitroaniline (PubChem CID 59282877) has the molecular formula C13H9N3O2S and a molecular weight of 271.30 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-5-yl)-2-nitroaniline.

Molecular Properties

Compound Name4-(1,3-benzothiazol-5-yl)-2-nitroaniline
PubChem CID59282877
Molecular FormulaC13H9N3O2S
Molecular Weight271.30 g/mol
Exact Mass271.04
IUPAC Name4-(1,3-benzothiazol-5-yl)-2-nitroaniline
SMILESNc1ccc(-c2ccc3scnc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9N3O2S/c14-10-3-1-9(6-12(10)16(17)18)8-2-4-13-11(5-8)15-7-19-13/h1-7H,14H2
InChIKeyKZJWVVPQRQUJMQ-UHFFFAOYSA-N
XLogP3.45
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-5-yl)-2-nitroaniline?
The IUPAC name of 4-(1,3-benzothiazol-5-yl)-2-nitroaniline (CID 59282877) is 4-(1,3-benzothiazol-5-yl)-2-nitroaniline.
What is the SMILES notation for 4-(1,3-benzothiazol-5-yl)-2-nitroaniline?
The canonical SMILES for 4-(1,3-benzothiazol-5-yl)-2-nitroaniline is Nc1ccc(-c2ccc3scnc3c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(1,3-benzothiazol-5-yl)-2-nitroaniline?
The InChIKey is KZJWVVPQRQUJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2S/c14-10-3-1-9(6-12(10)16(17)18)8-2-4-13-11(5-8)15-7-19-13/h1-7H,14H2.
What are the key properties of 4-(1,3-benzothiazol-5-yl)-2-nitroaniline?
4-(1,3-benzothiazol-5-yl)-2-nitroaniline has a molecular weight of 271.30 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-5-yl)-2-nitroaniline is sourced from PubChem (CID 59282877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).