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

C21H18N4OS — CID 25197931

IUPAC1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-1-(4-methylphenyl)ethylideneamino]urea
SMILESC/C(=N\NC(=O)Nc1nc2c(ccc3ccccc32)s1)c1ccc(C)cc1
InChIInChI=1S/C21H18N4OS/c1-13-7-9-15(10-8-13)14(2)24-25-20(26)23-21-22-19-17-6-4-3-5-16(17)11-12-18(19)27-21/h3-12H,1-2H3,(H2,22,23,25,26)/b24-14+
InChIKeySJIUBKARJKVJOI-ZVHZXABRSA-N
MW374.47 g/mol
LogP5.30
Rot. Bonds3

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

1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-1-(4-methylphenyl)ethylideneamino]urea (PubChem CID 25197931) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-1-(4-methylphenyl)ethylideneamino]urea.

Molecular Properties

Compound Name1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-1-(4-methylphenyl)ethylideneamino]urea
PubChem CID25197931
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-1-(4-methylphenyl)ethylideneamino]urea
SMILESC/C(=N\NC(=O)Nc1nc2c(ccc3ccccc32)s1)c1ccc(C)cc1
InChIInChI=1S/C21H18N4OS/c1-13-7-9-15(10-8-13)14(2)24-25-20(26)23-21-22-19-17-6-4-3-5-16(17)11-12-18(19)27-21/h3-12H,1-2H3,(H2,22,23,25,26)/b24-14+
InChIKeySJIUBKARJKVJOI-ZVHZXABRSA-N
XLogP5.30
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-ylbenzamide
CID 2120985
N-benzo[e][1,3]benzothiazol-2-yl-2,2-dimethylpropanamide
CID 2340220
1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
CID 135926159
N-benzo[e][1,3]benzothiazol-2-yl-4-(methylsulfonylmethyl)benzamide
CID 8781134
N-benzo[e][1,3]benzothiazol-2-yl-3,5-dimethoxybenzamide
CID 5244881
N-benzo[e][1,3]benzothiazol-2-yl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831696
N-benzo[e][1,3]benzothiazol-2-yl-3-methyl-1,2-oxazole-5-carboxamide
CID 16616263
N-benzo[e][1,3]benzothiazol-2-yl-2-(4-methoxyphenyl)acetamide
CID 7742065
N-[1-(4-methylphenyl)ethylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 5099377
N-benzo[e][1,3]benzothiazol-2-yl-5-bromo-3-methylfuran-2-carboxamide
CID 75403675
(3R)-3-acetamido-N-benzo[e][1,3]benzothiazol-2-yl-3-phenylpropanamide
CID 8781136

Frequently Asked Questions

What is the IUPAC name of 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-1-(4-methylphenyl)ethylideneamino]urea?
The IUPAC name of 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-1-(4-methylphenyl)ethylideneamino]urea (CID 25197931) is 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-1-(4-methylphenyl)ethylideneamino]urea.
What is the SMILES notation for 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-1-(4-methylphenyl)ethylideneamino]urea?
The canonical SMILES for 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-1-(4-methylphenyl)ethylideneamino]urea is C/C(=N\NC(=O)Nc1nc2c(ccc3ccccc32)s1)c1ccc(C)cc1.
What is the InChIKey of 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-1-(4-methylphenyl)ethylideneamino]urea?
The InChIKey is SJIUBKARJKVJOI-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-13-7-9-15(10-8-13)14(2)24-25-20(26)23-21-22-19-17-6-4-3-5-16(17)11-12-18(19)27-21/h3-12H,1-2H3,(H2,22,23,25,26)/b24-14+.
What are the key properties of 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-1-(4-methylphenyl)ethylideneamino]urea?
1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-1-(4-methylphenyl)ethylideneamino]urea has a molecular weight of 374.47 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-1-(4-methylphenyl)ethylideneamino]urea is sourced from PubChem (CID 25197931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).