2-(2-aminoethoxy)ethyl 3-[(6-isocyano-1,3-benzothiazol-2-yl)carbamoylamino]benzoate

C20H19N5O4S — CID 156676831

IUPAC2-(2-aminoethoxy)ethyl 3-[(6-isocyano-1,3-benzothiazol-2-yl)carbamoylamino]benzoate
SMILES[C-]#[N+]c1ccc2nc(NC(=O)Nc3cccc(C(=O)OCCOCCN)c3)sc2c1
InChIInChI=1S/C20H19N5O4S/c1-22-14-5-6-16-17(12-14)30-20(24-16)25-19(27)23-15-4-2-3-13(11-15)18(26)29-10-9-28-8-7-21/h2-6,11-12H,7-10,21H2,(H2,23,24,25,27)
InChIKeyJSHMYORJQYRRMZ-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.62
Rot. Bonds8

About 2-(2-aminoethoxy)ethyl 3-[(6-isocyano-1,3-benzothiazol-2-yl)carbamoylamino]benzoate

2-(2-aminoethoxy)ethyl 3-[(6-isocyano-1,3-benzothiazol-2-yl)carbamoylamino]benzoate (PubChem CID 156676831) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-(2-aminoethoxy)ethyl 3-[(6-isocyano-1,3-benzothiazol-2-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Name2-(2-aminoethoxy)ethyl 3-[(6-isocyano-1,3-benzothiazol-2-yl)carbamoylamino]benzoate
PubChem CID156676831
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name2-(2-aminoethoxy)ethyl 3-[(6-isocyano-1,3-benzothiazol-2-yl)carbamoylamino]benzoate
SMILES[C-]#[N+]c1ccc2nc(NC(=O)Nc3cccc(C(=O)OCCOCCN)c3)sc2c1
InChIInChI=1S/C20H19N5O4S/c1-22-14-5-6-16-17(12-14)30-20(24-16)25-19(27)23-15-4-2-3-13(11-15)18(26)29-10-9-28-8-7-21/h2-6,11-12H,7-10,21H2,(H2,23,24,25,27)
InChIKeyJSHMYORJQYRRMZ-UHFFFAOYSA-N
XLogP3.62
TPSA119.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-(2-aminoethoxy)ethyl 3-[(6-isocyano-1,3-benzothiazol-2-yl)carbamoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[2-(2-aminoethoxy)ethoxy]phenyl]-3-(6-isocyano-1,3-benzothiazol-2-yl)urea
CID 156676812
1-(6-isocyano-1,3-benzothiazol-2-yl)-3-(3-morpholin-4-ylphenyl)urea
CID 156676809
1-(4-tert-butylphenyl)-3-(6-isocyano-1,3-benzothiazol-2-yl)urea
CID 156676808
methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080649
1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea
CID 29051364
methyl 3-[[2-(propanoylamino)-1,3-benzothiazol-5-yl]carbamoylamino]benzoate
CID 46385294
1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 29277539
butyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127731
1-(3-cyanophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 146255052
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
2-ethoxyethyl 2-(propylamino)-1,3-benzothiazole-6-carboxylate
CID 82549183
[2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazol-6-yl] 2-methylpropanoate
CID 21413329

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)ethyl 3-[(6-isocyano-1,3-benzothiazol-2-yl)carbamoylamino]benzoate?
The IUPAC name of 2-(2-aminoethoxy)ethyl 3-[(6-isocyano-1,3-benzothiazol-2-yl)carbamoylamino]benzoate (CID 156676831) is 2-(2-aminoethoxy)ethyl 3-[(6-isocyano-1,3-benzothiazol-2-yl)carbamoylamino]benzoate.
What is the SMILES notation for 2-(2-aminoethoxy)ethyl 3-[(6-isocyano-1,3-benzothiazol-2-yl)carbamoylamino]benzoate?
The canonical SMILES for 2-(2-aminoethoxy)ethyl 3-[(6-isocyano-1,3-benzothiazol-2-yl)carbamoylamino]benzoate is [C-]#[N+]c1ccc2nc(NC(=O)Nc3cccc(C(=O)OCCOCCN)c3)sc2c1.
What is the InChIKey of 2-(2-aminoethoxy)ethyl 3-[(6-isocyano-1,3-benzothiazol-2-yl)carbamoylamino]benzoate?
The InChIKey is JSHMYORJQYRRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-22-14-5-6-16-17(12-14)30-20(24-16)25-19(27)23-15-4-2-3-13(11-15)18(26)29-10-9-28-8-7-21/h2-6,11-12H,7-10,21H2,(H2,23,24,25,27).
What are the key properties of 2-(2-aminoethoxy)ethyl 3-[(6-isocyano-1,3-benzothiazol-2-yl)carbamoylamino]benzoate?
2-(2-aminoethoxy)ethyl 3-[(6-isocyano-1,3-benzothiazol-2-yl)carbamoylamino]benzoate has a molecular weight of 425.47 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)ethyl 3-[(6-isocyano-1,3-benzothiazol-2-yl)carbamoylamino]benzoate is sourced from PubChem (CID 156676831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).