1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea

C19H14N4O2S — CID 135926159

IUPAC1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
SMILESO=C(N/N=C/c1ccc(O)cc1)Nc1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C19H14N4O2S/c24-14-8-5-12(6-9-14)11-20-23-18(25)22-19-21-17-15-4-2-1-3-13(15)7-10-16(17)26-19/h1-11,24H,(H2,21,22,23,25)/b20-11+
InChIKeyGHIYJJGZFRESBM-RGVLZGJSSA-N
MW362.41 g/mol
LogP4.31
Rot. Bonds3

About 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea

1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea (PubChem CID 135926159) has the molecular formula C19H14N4O2S and a molecular weight of 362.41 g/mol. Its IUPAC name is 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
PubChem CID135926159
Molecular FormulaC19H14N4O2S
Molecular Weight362.41 g/mol
Exact Mass362.08
IUPAC Name1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
SMILESO=C(N/N=C/c1ccc(O)cc1)Nc1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C19H14N4O2S/c24-14-8-5-12(6-9-14)11-20-23-18(25)22-19-21-17-15-4-2-1-3-13(15)7-10-16(17)26-19/h1-11,24H,(H2,21,22,23,25)/b20-11+
InChIKeyGHIYJJGZFRESBM-RGVLZGJSSA-N
XLogP4.31
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-benzylideneamino]urea
CID 25197655
N-benzo[e][1,3]benzothiazol-2-yl-2,2-dimethylpropanamide
CID 2340220
1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-1-(4-methylphenyl)ethylideneamino]urea
CID 25197931
N-benzo[e][1,3]benzothiazol-2-ylbenzamide
CID 2120985
1-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
CID 135408538
2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135771298
(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(furan-2-yl)prop-2-enamide
CID 7916610
N-benzo[e][1,3]benzothiazol-2-yloxane-4-carboxamide
CID 17430695
(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26118277
N-benzo[e][1,3]benzothiazol-2-yl-4-oxochromene-3-carboxamide
CID 5198281
3-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylpropanamide
CID 7202553
N-benzo[e][1,3]benzothiazol-2-yl-2-(4-methoxyphenyl)acetamide
CID 7742065

Frequently Asked Questions

What is the IUPAC name of 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea?
The IUPAC name of 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea (CID 135926159) is 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea is O=C(N/N=C/c1ccc(O)cc1)Nc1nc2c(ccc3ccccc32)s1.
What is the InChIKey of 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea?
The InChIKey is GHIYJJGZFRESBM-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H14N4O2S/c24-14-8-5-12(6-9-14)11-20-23-18(25)22-19-21-17-15-4-2-1-3-13(15)7-10-16(17)26-19/h1-11,24H,(H2,21,22,23,25)/b20-11+.
What are the key properties of 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea?
1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea has a molecular weight of 362.41 g/mol, XLogP of 4.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea is sourced from PubChem (CID 135926159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).