6-methylsulfanyl-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine

C14H11N3O2S2 — CID 7489954

IUPAC6-methylsulfanyl-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
SMILESCSc1ccc2nc(Nc3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C14H11N3O2S2/c1-20-11-6-7-12-13(8-11)21-14(16-12)15-9-2-4-10(5-3-9)17(18)19/h2-8H,1H3,(H,15,16)
InChIKeyHLDJNGAIPPJDKQ-UHFFFAOYSA-N
MW317.40 g/mol
LogP4.67
Rot. Bonds4

About 6-methylsulfanyl-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine

6-methylsulfanyl-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine (PubChem CID 7489954) has the molecular formula C14H11N3O2S2 and a molecular weight of 317.40 g/mol. Its IUPAC name is 6-methylsulfanyl-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-methylsulfanyl-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
PubChem CID7489954
Molecular FormulaC14H11N3O2S2
Molecular Weight317.40 g/mol
Exact Mass317.03
IUPAC Name6-methylsulfanyl-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
SMILESCSc1ccc2nc(Nc3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C14H11N3O2S2/c1-20-11-6-7-12-13(8-11)21-14(16-12)15-9-2-4-10(5-3-9)17(18)19/h2-8H,1H3,(H,15,16)
InChIKeyHLDJNGAIPPJDKQ-UHFFFAOYSA-N
XLogP4.67
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575673
N-(3,5-dichlorophenyl)-6-methylsulfanyl-1,3-benzothiazol-2-amine
CID 43969068
N-(3-methylphenyl)-6-methylsulfanyl-1,3-benzothiazol-2-amine
CID 7489935
N-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]cyclopropanecarboxamide
CID 56575055
6-bromo-N-(3-methylsulfanylphenyl)-1,3-benzothiazol-2-amine
CID 79534156
6-methyl-N-(4-methylphenyl)-1,3-benzothiazol-2-amine
CID 12955114
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide
CID 7615110
1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081181
6-methoxy-N-(3-methylsulfanylphenyl)-1,3-benzothiazol-2-amine
CID 53414965
4-N-(1,3-benzothiazol-2-yl)-5-methyl-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine
CID 155520281
2-(4-fluoroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 57394068

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-methylsulfanyl-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine (CID 7489954) is 6-methylsulfanyl-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-methylsulfanyl-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-methylsulfanyl-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine is CSc1ccc2nc(Nc3ccc([N+](=O)[O-])cc3)sc2c1.
What is the InChIKey of 6-methylsulfanyl-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine?
The InChIKey is HLDJNGAIPPJDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S2/c1-20-11-6-7-12-13(8-11)21-14(16-12)15-9-2-4-10(5-3-9)17(18)19/h2-8H,1H3,(H,15,16).
What are the key properties of 6-methylsulfanyl-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine?
6-methylsulfanyl-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine has a molecular weight of 317.40 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 7489954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).