N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine

C18H15N3O4S — CID 56575284

IUPACN-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine
SMILESCOc1cccc2cc(C(C)Nc3nc4ccc([N+](=O)[O-])cc4s3)oc12
InChIInChI=1S/C18H15N3O4S/c1-10(15-8-11-4-3-5-14(24-2)17(11)25-15)19-18-20-13-7-6-12(21(22)23)9-16(13)26-18/h3-10H,1-2H3,(H,19,20)
InChIKeyYWFFBBXGRNYJIU-UHFFFAOYSA-N
MW369.40 g/mol
LogP5.13
Rot. Bonds5

About N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine

N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine (PubChem CID 56575284) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine
PubChem CID56575284
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC NameN-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine
SMILESCOc1cccc2cc(C(C)Nc3nc4ccc([N+](=O)[O-])cc4s3)oc12
InChIInChI=1S/C18H15N3O4S/c1-10(15-8-11-4-3-5-14(24-2)17(11)25-15)19-18-20-13-7-6-12(21(22)23)9-16(13)26-18/h3-10H,1-2H3,(H,19,20)
InChIKeyYWFFBBXGRNYJIU-UHFFFAOYSA-N
XLogP5.13
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.40
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazol-2-amine
CID 95146064
7-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]-1-benzofuran-2-carboxamide
CID 11588130
5-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-4-oxopyran-2-carboxamide
CID 27378245
4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 3364584
7-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878878
2-methoxy-6-nitro-1,3-benzothiazole
CID 638562
7-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
CID 40888287
4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 4180216
N,N-diethyl-4-[1-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide
CID 56575485
7-methoxy-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
CID 40888296
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 44819486

Frequently Asked Questions

What is the IUPAC name of N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine (CID 56575284) is N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine is COc1cccc2cc(C(C)Nc3nc4ccc([N+](=O)[O-])cc4s3)oc12.
What is the InChIKey of N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine?
The InChIKey is YWFFBBXGRNYJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-10(15-8-11-4-3-5-14(24-2)17(11)25-15)19-18-20-13-7-6-12(21(22)23)9-16(13)26-18/h3-10H,1-2H3,(H,19,20).
What are the key properties of N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine?
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine has a molecular weight of 369.40 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 56575284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).