2-(diethylamino)ethyl 2-[(3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate

C21H21N5O7S — CID 3644007

IUPAC2-(diethylamino)ethyl 2-[(3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCN(CC)CCOC(=O)c1ccc2nc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C21H21N5O7S/c1-3-24(4-2)7-8-33-20(28)13-5-6-17-18(11-13)34-21(22-17)23-19(27)14-9-15(25(29)30)12-16(10-14)26(31)32/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,22,23,27)
InChIKeyGOBMZODKXDXDQN-UHFFFAOYSA-N
MW487.49 g/mol
LogP3.86
Rot. Bonds10

About 2-(diethylamino)ethyl 2-[(3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate

2-(diethylamino)ethyl 2-[(3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 3644007) has the molecular formula C21H21N5O7S and a molecular weight of 487.49 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-[(3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 2-[(3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID3644007
Molecular FormulaC21H21N5O7S
Molecular Weight487.49 g/mol
Exact Mass487.12
IUPAC Name2-(diethylamino)ethyl 2-[(3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCN(CC)CCOC(=O)c1ccc2nc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C21H21N5O7S/c1-3-24(4-2)7-8-33-20(28)13-5-6-17-18(11-13)34-21(22-17)23-19(27)14-9-15(25(29)30)12-16(10-14)26(31)32/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,22,23,27)
InChIKeyGOBMZODKXDXDQN-UHFFFAOYSA-N
XLogP3.86
TPSA157.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 1144074
ethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739184
butyl 2-[(2-chloro-4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127781
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 1202373
2-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 166127485
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278
[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 1144073
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 40959608
1-[4-(diethylamino)butyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
CID 10293221
butyl 2-[[4-[(2R)-butan-2-yl]oxybenzoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 40865078

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2-[(3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of 2-(diethylamino)ethyl 2-[(3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate (CID 3644007) is 2-(diethylamino)ethyl 2-[(3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for 2-(diethylamino)ethyl 2-[(3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for 2-(diethylamino)ethyl 2-[(3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate is CCN(CC)CCOC(=O)c1ccc2nc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)sc2c1.
What is the InChIKey of 2-(diethylamino)ethyl 2-[(3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is GOBMZODKXDXDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O7S/c1-3-24(4-2)7-8-33-20(28)13-5-6-17-18(11-13)34-21(22-17)23-19(27)14-9-15(25(29)30)12-16(10-14)26(31)32/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,22,23,27).
What are the key properties of 2-(diethylamino)ethyl 2-[(3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
2-(diethylamino)ethyl 2-[(3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 487.49 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 2-[(3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3644007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).