4-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-nitrophenyl)sulfanylaniline

C20H15N3O2S2 — CID 166934701

IUPAC4-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-nitrophenyl)sulfanylaniline
SMILESCc1ccc2nc(-c3ccc(NSc4cccc([N+](=O)[O-])c4)cc3)sc2c1
InChIInChI=1S/C20H15N3O2S2/c1-13-5-10-18-19(11-13)26-20(21-18)14-6-8-15(9-7-14)22-27-17-4-2-3-16(12-17)23(24)25/h2-12,22H,1H3
InChIKeyFMOTWINKYBTDEE-UHFFFAOYSA-N
MW393.49 g/mol
LogP6.30
Rot. Bonds5

About 4-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-nitrophenyl)sulfanylaniline

4-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-nitrophenyl)sulfanylaniline (PubChem CID 166934701) has the molecular formula C20H15N3O2S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-nitrophenyl)sulfanylaniline.

Molecular Properties

Compound Name4-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-nitrophenyl)sulfanylaniline
PubChem CID166934701
Molecular FormulaC20H15N3O2S2
Molecular Weight393.49 g/mol
Exact Mass393.06
IUPAC Name4-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-nitrophenyl)sulfanylaniline
SMILESCc1ccc2nc(-c3ccc(NSc4cccc([N+](=O)[O-])c4)cc3)sc2c1
InChIInChI=1S/C20H15N3O2S2/c1-13-5-10-18-19(11-13)26-20(21-18)14-6-8-15(9-7-14)22-27-17-4-2-3-16(12-17)23(24)25/h2-12,22H,1H3
InChIKeyFMOTWINKYBTDEE-UHFFFAOYSA-N
XLogP6.30
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 56.30
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole
CID 58342056
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-nitrothiophene-2-carboxamide
CID 2412130
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1364299
1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea
CID 24970910
methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]sulfanylmethyl]benzoate
CID 166934660
2-(2-formyl-4-nitrophenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 34743808
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890326
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]naphthalene-1-carboxamide
CID 3100049
3-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide
CID 2165327
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide
CID 108853881

Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-nitrophenyl)sulfanylaniline?
The IUPAC name of 4-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-nitrophenyl)sulfanylaniline (CID 166934701) is 4-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-nitrophenyl)sulfanylaniline.
What is the SMILES notation for 4-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-nitrophenyl)sulfanylaniline?
The canonical SMILES for 4-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-nitrophenyl)sulfanylaniline is Cc1ccc2nc(-c3ccc(NSc4cccc([N+](=O)[O-])c4)cc3)sc2c1.
What is the InChIKey of 4-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-nitrophenyl)sulfanylaniline?
The InChIKey is FMOTWINKYBTDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S2/c1-13-5-10-18-19(11-13)26-20(21-18)14-6-8-15(9-7-14)22-27-17-4-2-3-16(12-17)23(24)25/h2-12,22H,1H3.
What are the key properties of 4-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-nitrophenyl)sulfanylaniline?
4-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-nitrophenyl)sulfanylaniline has a molecular weight of 393.49 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-nitrophenyl)sulfanylaniline is sourced from PubChem (CID 166934701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).