1-(1,3-benzothiazol-5-yl)-3-[4-[(2-cyano-4-pyridinyl)oxy]-2-nitrosophenyl]urea

C20H12N6O3S — CID 89173105

IUPAC1-(1,3-benzothiazol-5-yl)-3-[4-[(2-cyano-4-pyridinyl)oxy]-2-nitrosophenyl]urea
SMILESN#Cc1cc(Oc2ccc(NC(=O)Nc3ccc4scnc4c3)c(N=O)c2)ccn1
InChIInChI=1S/C20H12N6O3S/c21-10-13-7-15(5-6-22-13)29-14-2-3-16(17(9-14)26-28)25-20(27)24-12-1-4-19-18(8-12)23-11-30-19/h1-9,11H,(H2,24,25,27)
InChIKeyCGPUQCPRCGMSHE-UHFFFAOYSA-N
MW416.42 g/mol
LogP5.40
Rot. Bonds5

About 1-(1,3-benzothiazol-5-yl)-3-[4-[(2-cyano-4-pyridinyl)oxy]-2-nitrosophenyl]urea

1-(1,3-benzothiazol-5-yl)-3-[4-[(2-cyano-4-pyridinyl)oxy]-2-nitrosophenyl]urea (PubChem CID 89173105) has the molecular formula C20H12N6O3S and a molecular weight of 416.42 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-5-yl)-3-[4-[(2-cyano-4-pyridinyl)oxy]-2-nitrosophenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-5-yl)-3-[4-[(2-cyano-4-pyridinyl)oxy]-2-nitrosophenyl]urea
PubChem CID89173105
Molecular FormulaC20H12N6O3S
Molecular Weight416.42 g/mol
Exact Mass416.07
IUPAC Name1-(1,3-benzothiazol-5-yl)-3-[4-[(2-cyano-4-pyridinyl)oxy]-2-nitrosophenyl]urea
SMILESN#Cc1cc(Oc2ccc(NC(=O)Nc3ccc4scnc4c3)c(N=O)c2)ccn1
InChIInChI=1S/C20H12N6O3S/c21-10-13-7-15(5-6-22-13)29-14-2-3-16(17(9-14)26-28)25-20(27)24-12-1-4-19-18(8-12)23-11-30-19/h1-9,11H,(H2,24,25,27)
InChIKeyCGPUQCPRCGMSHE-UHFFFAOYSA-N
XLogP5.40
TPSA129.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.42
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(1,3-benzothiazol-5-yl)-3-[4-[(2-cyano-4-pyridinyl)oxy]-2-nitrosophenyl]urea with MolForge

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Related Compounds

1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(4-methylphenyl)urea
CID 58659449
1-[4-[(2-cyano-4-pyridinyl)oxy]-2-fluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
CID 10435180
1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
CID 10092959
1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(1-methylindazol-5-yl)urea
CID 10049516
N-[4-[4-[[3-(1,3-benzothiazol-5-yl)-1-propan-2-ylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]acetamide
CID 69295503
1-[3-bromo-4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
CID 10437272
N-(1,3-benzothiazol-5-yl)-1,3-benzothiazole-5-carboxamide
CID 131934820
1-[4-[(2-cyano-4-pyridinyl)oxy]-3-methoxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
CID 10435670
N'-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-N-methylpentanediamide
CID 166227041
4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 69295346
1-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea
CID 10435858
5-N-(1,3-benzothiazol-5-yl)-2-N-(4-methoxy-2-methylphenyl)thiophene-2,5-dicarboxamide
CID 58816268

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-5-yl)-3-[4-[(2-cyano-4-pyridinyl)oxy]-2-nitrosophenyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-5-yl)-3-[4-[(2-cyano-4-pyridinyl)oxy]-2-nitrosophenyl]urea (CID 89173105) is 1-(1,3-benzothiazol-5-yl)-3-[4-[(2-cyano-4-pyridinyl)oxy]-2-nitrosophenyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-5-yl)-3-[4-[(2-cyano-4-pyridinyl)oxy]-2-nitrosophenyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-5-yl)-3-[4-[(2-cyano-4-pyridinyl)oxy]-2-nitrosophenyl]urea is N#Cc1cc(Oc2ccc(NC(=O)Nc3ccc4scnc4c3)c(N=O)c2)ccn1.
What is the InChIKey of 1-(1,3-benzothiazol-5-yl)-3-[4-[(2-cyano-4-pyridinyl)oxy]-2-nitrosophenyl]urea?
The InChIKey is CGPUQCPRCGMSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N6O3S/c21-10-13-7-15(5-6-22-13)29-14-2-3-16(17(9-14)26-28)25-20(27)24-12-1-4-19-18(8-12)23-11-30-19/h1-9,11H,(H2,24,25,27).
What are the key properties of 1-(1,3-benzothiazol-5-yl)-3-[4-[(2-cyano-4-pyridinyl)oxy]-2-nitrosophenyl]urea?
1-(1,3-benzothiazol-5-yl)-3-[4-[(2-cyano-4-pyridinyl)oxy]-2-nitrosophenyl]urea has a molecular weight of 416.42 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-5-yl)-3-[4-[(2-cyano-4-pyridinyl)oxy]-2-nitrosophenyl]urea is sourced from PubChem (CID 89173105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).