6-methoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine

C17H12N4O3S2 — CID 117071543

IUPAC6-methoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc2nc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)sc2c1
InChIInChI=1S/C17H12N4O3S2/c1-24-12-5-6-13-15(8-12)26-17(18-13)20-16-19-14(9-25-16)10-3-2-4-11(7-10)21(22)23/h2-9H,1H3,(H,18,19,20)
InChIKeyQWIKOCVZOLKZFF-UHFFFAOYSA-N
MW384.44 g/mol
LogP5.08
Rot. Bonds5

About 6-methoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine

6-methoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine (PubChem CID 117071543) has the molecular formula C17H12N4O3S2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 6-methoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-methoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine
PubChem CID117071543
Molecular FormulaC17H12N4O3S2
Molecular Weight384.44 g/mol
Exact Mass384.04
IUPAC Name6-methoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc2nc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)sc2c1
InChIInChI=1S/C17H12N4O3S2/c1-24-12-5-6-13-15(8-12)26-17(18-13)20-16-19-14(9-25-16)10-3-2-4-11(7-10)21(22)23/h2-9H,1H3,(H,18,19,20)
InChIKeyQWIKOCVZOLKZFF-UHFFFAOYSA-N
XLogP5.08
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.44
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-methoxy-N-(4-phenyl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine
CID 7513043
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
N-(2-chloro-4-nitrophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 57406324
N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 3630443
5-methoxy-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine
CID 43968995
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 19203791
N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 167757390
5-methoxy-N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine
CID 7513064
6-methoxy-2-(3-nitrophenyl)imidazo[2,1-b][1,3]benzothiazole
CID 19209639
carbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 156795672
6-fluoro-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine
CID 108775964
N-[6-(3-nitrophenyl)pyridazin-3-yl]-4-phenyl-1,3-thiazol-2-amine
CID 108779413

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-methoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine (CID 117071543) is 6-methoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-methoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-methoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine is COc1ccc2nc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)sc2c1.
What is the InChIKey of 6-methoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine?
The InChIKey is QWIKOCVZOLKZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O3S2/c1-24-12-5-6-13-15(8-12)26-17(18-13)20-16-19-14(9-25-16)10-3-2-4-11(7-10)21(22)23/h2-9H,1H3,(H,18,19,20).
What are the key properties of 6-methoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine?
6-methoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine has a molecular weight of 384.44 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 117071543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).