1-ethyl-3-[7-[(E)-methoxyiminomethyl]-1,3-benzothiazol-2-yl]urea

C12H14N4O2S — CID 141332397

IUPAC1-ethyl-3-[7-[(E)-methoxyiminomethyl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cccc(/C=N/OC)c2s1
InChIInChI=1S/C12H14N4O2S/c1-3-13-11(17)16-12-15-9-6-4-5-8(7-14-18-2)10(9)19-12/h4-7H,3H2,1-2H3,(H2,13,15,16,17)/b14-7+
InChIKeyCPUXOVXDOBOWST-VGOFMYFVSA-N
MW278.34 g/mol
LogP2.42
Rot. Bonds4

About 1-ethyl-3-[7-[(E)-methoxyiminomethyl]-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[7-[(E)-methoxyiminomethyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 141332397) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 1-ethyl-3-[7-[(E)-methoxyiminomethyl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[7-[(E)-methoxyiminomethyl]-1,3-benzothiazol-2-yl]urea
PubChem CID141332397
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name1-ethyl-3-[7-[(E)-methoxyiminomethyl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cccc(/C=N/OC)c2s1
InChIInChI=1S/C12H14N4O2S/c1-3-13-11(17)16-12-15-9-6-4-5-8(7-14-18-2)10(9)19-12/h4-7H,3H2,1-2H3,(H2,13,15,16,17)/b14-7+
InChIKeyCPUXOVXDOBOWST-VGOFMYFVSA-N
XLogP2.42
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-(7-hydroxy-1,3-benzothiazol-2-yl)urea;1-ethyl-3-(7-hydroxy-6-nitro-1,3-benzothiazol-2-yl)urea
CID 159844200
1-ethyl-3-[7-(3-fluoro-4-methoxy-2-pyridinyl)-1,3-benzothiazol-2-yl]urea
CID 141332433
4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-formyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid;4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-[(E)-methoxyiminomethyl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid;4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-[(Z)-methoxyiminomethyl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 159126455
1-ethyl-3-[5-hydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3-benzothiazol-2-yl]urea
CID 123556346
1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea
CID 71655663
1-ethyl-3-[7-[1-(trimethylsilylmethyl)triazol-4-yl]-1,3-benzothiazol-2-yl]urea
CID 141332406
1-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 121082538
1-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea
CID 71746161
1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylurea
CID 121082763
1-(5-butoxy-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 87276227
1-ethyl-3-[5-(2-methoxy-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea
CID 42633662
CID 87276180
CID 87276180

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[7-[(E)-methoxyiminomethyl]-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[7-[(E)-methoxyiminomethyl]-1,3-benzothiazol-2-yl]urea (CID 141332397) is 1-ethyl-3-[7-[(E)-methoxyiminomethyl]-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[7-[(E)-methoxyiminomethyl]-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[7-[(E)-methoxyiminomethyl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cccc(/C=N/OC)c2s1.
What is the InChIKey of 1-ethyl-3-[7-[(E)-methoxyiminomethyl]-1,3-benzothiazol-2-yl]urea?
The InChIKey is CPUXOVXDOBOWST-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-3-13-11(17)16-12-15-9-6-4-5-8(7-14-18-2)10(9)19-12/h4-7H,3H2,1-2H3,(H2,13,15,16,17)/b14-7+.
What are the key properties of 1-ethyl-3-[7-[(E)-methoxyiminomethyl]-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[7-[(E)-methoxyiminomethyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 278.34 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[7-[(E)-methoxyiminomethyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 141332397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).