1-[3-[2-(2-aminoethoxy)ethoxy]phenyl]-3-(6-isocyano-1,3-benzothiazol-2-yl)urea

C19H19N5O3S — CID 156676812

IUPAC1-[3-[2-(2-aminoethoxy)ethoxy]phenyl]-3-(6-isocyano-1,3-benzothiazol-2-yl)urea
SMILES[C-]#[N+]c1ccc2nc(NC(=O)Nc3cccc(OCCOCCN)c3)sc2c1
InChIInChI=1S/C19H19N5O3S/c1-21-13-5-6-16-17(12-13)28-19(23-16)24-18(25)22-14-3-2-4-15(11-14)27-10-9-26-8-7-20/h2-6,11-12H,7-10,20H2,(H2,22,23,24,25)
InChIKeyJTXHZNJRYBOHOH-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.85
Rot. Bonds8

About 1-[3-[2-(2-aminoethoxy)ethoxy]phenyl]-3-(6-isocyano-1,3-benzothiazol-2-yl)urea

1-[3-[2-(2-aminoethoxy)ethoxy]phenyl]-3-(6-isocyano-1,3-benzothiazol-2-yl)urea (PubChem CID 156676812) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 1-[3-[2-(2-aminoethoxy)ethoxy]phenyl]-3-(6-isocyano-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[3-[2-(2-aminoethoxy)ethoxy]phenyl]-3-(6-isocyano-1,3-benzothiazol-2-yl)urea
PubChem CID156676812
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name1-[3-[2-(2-aminoethoxy)ethoxy]phenyl]-3-(6-isocyano-1,3-benzothiazol-2-yl)urea
SMILES[C-]#[N+]c1ccc2nc(NC(=O)Nc3cccc(OCCOCCN)c3)sc2c1
InChIInChI=1S/C19H19N5O3S/c1-21-13-5-6-16-17(12-13)28-19(23-16)24-18(25)22-14-3-2-4-15(11-14)27-10-9-26-8-7-20/h2-6,11-12H,7-10,20H2,(H2,22,23,24,25)
InChIKeyJTXHZNJRYBOHOH-UHFFFAOYSA-N
XLogP3.85
TPSA102.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethoxy)ethyl 3-[(6-isocyano-1,3-benzothiazol-2-yl)carbamoylamino]benzoate
CID 156676831
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
1-(6-cyano-1,3-benzothiazol-2-yl)-3-[3-[2-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethoxy]ethoxy]phenyl]urea
CID 146254975
1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea
CID 29051364
1-[3-(2-aminoethoxy)phenyl]-3-(4-chlorophenyl)urea
CID 63121094
1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 29277539
N-[3-(2-aminoethoxy)phenyl]-2,5-dibromothiophene-3-carboxamide
CID 103806452
methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080649
1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea
CID 930081
2-(3-acetamidophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 18870050
2-(3-aminopropoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 45267313

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-aminoethoxy)ethoxy]phenyl]-3-(6-isocyano-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[3-[2-(2-aminoethoxy)ethoxy]phenyl]-3-(6-isocyano-1,3-benzothiazol-2-yl)urea (CID 156676812) is 1-[3-[2-(2-aminoethoxy)ethoxy]phenyl]-3-(6-isocyano-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[3-[2-(2-aminoethoxy)ethoxy]phenyl]-3-(6-isocyano-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[3-[2-(2-aminoethoxy)ethoxy]phenyl]-3-(6-isocyano-1,3-benzothiazol-2-yl)urea is [C-]#[N+]c1ccc2nc(NC(=O)Nc3cccc(OCCOCCN)c3)sc2c1.
What is the InChIKey of 1-[3-[2-(2-aminoethoxy)ethoxy]phenyl]-3-(6-isocyano-1,3-benzothiazol-2-yl)urea?
The InChIKey is JTXHZNJRYBOHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-21-13-5-6-16-17(12-13)28-19(23-16)24-18(25)22-14-3-2-4-15(11-14)27-10-9-26-8-7-20/h2-6,11-12H,7-10,20H2,(H2,22,23,24,25).
What are the key properties of 1-[3-[2-(2-aminoethoxy)ethoxy]phenyl]-3-(6-isocyano-1,3-benzothiazol-2-yl)urea?
1-[3-[2-(2-aminoethoxy)ethoxy]phenyl]-3-(6-isocyano-1,3-benzothiazol-2-yl)urea has a molecular weight of 397.46 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-aminoethoxy)ethoxy]phenyl]-3-(6-isocyano-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 156676812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).