N-[1-(5-chlorothiophen-2-yl)ethyl]-4-nitro-1,3-benzothiazol-5-amine

C13H10ClN3O2S2 — CID 61472407

IUPACN-[1-(5-chlorothiophen-2-yl)ethyl]-4-nitro-1,3-benzothiazol-5-amine
SMILESCC(Nc1ccc2scnc2c1[N+](=O)[O-])c1ccc(Cl)s1
InChIInChI=1S/C13H10ClN3O2S2/c1-7(9-4-5-11(14)21-9)16-8-2-3-10-12(15-6-20-10)13(8)17(18)19/h2-7,16H,1H3
InChIKeyGHNNMWZIAIUEEO-UHFFFAOYSA-N
MW339.83 g/mol
LogP5.09
Rot. Bonds4

About N-[1-(5-chlorothiophen-2-yl)ethyl]-4-nitro-1,3-benzothiazol-5-amine

N-[1-(5-chlorothiophen-2-yl)ethyl]-4-nitro-1,3-benzothiazol-5-amine (PubChem CID 61472407) has the molecular formula C13H10ClN3O2S2 and a molecular weight of 339.83 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)ethyl]-4-nitro-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)ethyl]-4-nitro-1,3-benzothiazol-5-amine
PubChem CID61472407
Molecular FormulaC13H10ClN3O2S2
Molecular Weight339.83 g/mol
Exact Mass338.99
IUPAC NameN-[1-(5-chlorothiophen-2-yl)ethyl]-4-nitro-1,3-benzothiazol-5-amine
SMILESCC(Nc1ccc2scnc2c1[N+](=O)[O-])c1ccc(Cl)s1
InChIInChI=1S/C13H10ClN3O2S2/c1-7(9-4-5-11(14)21-9)16-8-2-3-10-12(15-6-20-10)13(8)17(18)19/h2-7,16H,1H3
InChIKeyGHNNMWZIAIUEEO-UHFFFAOYSA-N
XLogP5.09
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.83
LogP ≤ 55.09
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-4-nitro-1,3-benzothiazol-5-amine?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-4-nitro-1,3-benzothiazol-5-amine (CID 61472407) is N-[1-(5-chlorothiophen-2-yl)ethyl]-4-nitro-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)ethyl]-4-nitro-1,3-benzothiazol-5-amine?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)ethyl]-4-nitro-1,3-benzothiazol-5-amine is CC(Nc1ccc2scnc2c1[N+](=O)[O-])c1ccc(Cl)s1.
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)ethyl]-4-nitro-1,3-benzothiazol-5-amine?
The InChIKey is GHNNMWZIAIUEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2S2/c1-7(9-4-5-11(14)21-9)16-8-2-3-10-12(15-6-20-10)13(8)17(18)19/h2-7,16H,1H3.
What are the key properties of N-[1-(5-chlorothiophen-2-yl)ethyl]-4-nitro-1,3-benzothiazol-5-amine?
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-nitro-1,3-benzothiazol-5-amine has a molecular weight of 339.83 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorothiophen-2-yl)ethyl]-4-nitro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 61472407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).