dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl]azanium

C17H19N4O3S2+ — CID 7507800

IUPACdimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl]azanium
SMILESCc1cccc2sc(N(CC[NH+](C)C)C(=O)c3ccc([N+](=O)[O-])s3)nc12
InChIInChI=1S/C17H18N4O3S2/c1-11-5-4-6-12-15(11)18-17(26-12)20(10-9-19(2)3)16(22)13-7-8-14(25-13)21(23)24/h4-8H,9-10H2,1-3H3/p+1
InChIKeyFBGJLZXZYYROLA-UHFFFAOYSA-O
MW391.50 g/mol
LogP2.37
Rot. Bonds6

About dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl]azanium

dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl]azanium (PubChem CID 7507800) has the molecular formula C17H19N4O3S2+ and a molecular weight of 391.50 g/mol. Its IUPAC name is dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl]azanium
PubChem CID7507800
Molecular FormulaC17H19N4O3S2+
Molecular Weight391.50 g/mol
Exact Mass391.09
IUPAC Namedimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl]azanium
SMILESCc1cccc2sc(N(CC[NH+](C)C)C(=O)c3ccc([N+](=O)[O-])s3)nc12
InChIInChI=1S/C17H18N4O3S2/c1-11-5-4-6-12-15(11)18-17(26-12)20(10-9-19(2)3)16(22)13-7-8-14(25-13)21(23)24/h4-8H,9-10H2,1-3H3/p+1
InChIKeyFBGJLZXZYYROLA-UHFFFAOYSA-O
XLogP2.37
TPSA80.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 52.37
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

dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl]azanium
CID 7507829
2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl-dimethylazanium
CID 7525079
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide
CID 18583040
2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507771
5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 16808333
N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide;hydrochloride
CID 44925897
dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]propyl]azanium
CID 7208752
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(naphthalene-2-carbonyl)amino]ethyl]azanium
CID 7507839
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7510848
3-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208741
3-[(2,4-dimethylbenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7512313
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44925767

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl]azanium (CID 7507800) is dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl]azanium is Cc1cccc2sc(N(CC[NH+](C)C)C(=O)c3ccc([N+](=O)[O-])s3)nc12.
What is the InChIKey of dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl]azanium?
The InChIKey is FBGJLZXZYYROLA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18N4O3S2/c1-11-5-4-6-12-15(11)18-17(26-12)20(10-9-19(2)3)16(22)13-7-8-14(25-13)21(23)24/h4-8H,9-10H2,1-3H3/p+1.
What are the key properties of dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl]azanium?
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl]azanium has a molecular weight of 391.50 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl]azanium is sourced from PubChem (CID 7507800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).