1-ethyl-3-[5-hydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3-benzothiazol-2-yl]urea

C13H16N4O3S — CID 123556346

IUPAC1-ethyl-3-[5-hydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(O)cc(C(C)=NOC)c2s1
InChIInChI=1S/C13H16N4O3S/c1-4-14-12(19)16-13-15-10-6-8(18)5-9(11(10)21-13)7(2)17-20-3/h5-6,18H,4H2,1-3H3,(H2,14,15,16,19)
InChIKeyGWSFSZJNHWFWEI-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.51
Rot. Bonds4

About 1-ethyl-3-[5-hydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[5-hydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3-benzothiazol-2-yl]urea (PubChem CID 123556346) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-ethyl-3-[5-hydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-hydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3-benzothiazol-2-yl]urea
PubChem CID123556346
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name1-ethyl-3-[5-hydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(O)cc(C(C)=NOC)c2s1
InChIInChI=1S/C13H16N4O3S/c1-4-14-12(19)16-13-15-10-6-8(18)5-9(11(10)21-13)7(2)17-20-3/h5-6,18H,4H2,1-3H3,(H2,14,15,16,19)
InChIKeyGWSFSZJNHWFWEI-UHFFFAOYSA-N
XLogP2.51
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

[2-(ethylcarbamoylamino)-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1,3-benzothiazol-5-yl] trifluoromethanesulfonate
CID 86664003
[2-(ethylcarbamoylamino)-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-benzothiazol-5-yl] trifluoromethanesulfonate
CID 87222480
1-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 121082538
CID 87276180
CID 87276180
1-ethyl-3-[7-[(E)-methoxyiminomethyl]-1,3-benzothiazol-2-yl]urea
CID 141332397
1-ethyl-3-(5-hydroxy-6-methyl-1,3-benzothiazol-2-yl)urea
CID 59603073
1-[7-(1-ethoxyethenyl)-5-phenylmethoxy-1,3-benzothiazol-2-yl]-3-ethylurea
CID 86663999
1-[5-[2-(ethylcarbamoylamino)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 173035851
1-(7-bromo-6-methoxy-5-pyrimidin-5-yl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 141332443
1-ethyl-3-[7-(hydrazinecarbonyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea;methyl 2-(ethylcarbamoylamino)-5-pyridin-3-yl-1,3-benzothiazole-7-carboxylate
CID 160891760
1-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea
CID 71746161
[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl] trifluoromethanesulfonate
CID 59603077

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-hydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[5-hydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3-benzothiazol-2-yl]urea (CID 123556346) is 1-ethyl-3-[5-hydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-hydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-hydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(O)cc(C(C)=NOC)c2s1.
What is the InChIKey of 1-ethyl-3-[5-hydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3-benzothiazol-2-yl]urea?
The InChIKey is GWSFSZJNHWFWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-4-14-12(19)16-13-15-10-6-8(18)5-9(11(10)21-13)7(2)17-20-3/h5-6,18H,4H2,1-3H3,(H2,14,15,16,19).
What are the key properties of 1-ethyl-3-[5-hydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[5-hydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 308.36 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-hydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 123556346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).