1-(1,3-benzothiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea

C19H13N7O2S — CID 118489479

IUPAC1-(1,3-benzothiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESO=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C19H13N7O2S/c27-18(25-19-24-14-3-1-2-4-15(14)29-19)23-11-5-7-12(8-6-11)28-17-13-9-22-26-16(13)20-10-21-17/h1-10H,(H,20,21,22,26)(H2,23,24,25,27)
InChIKeyWXZGONTUBNGGBA-UHFFFAOYSA-N
MW403.43 g/mol
LogP4.40
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea

1-(1,3-benzothiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (PubChem CID 118489479) has the molecular formula C19H13N7O2S and a molecular weight of 403.43 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
PubChem CID118489479
Molecular FormulaC19H13N7O2S
Molecular Weight403.43 g/mol
Exact Mass403.09
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESO=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C19H13N7O2S/c27-18(25-19-24-14-3-1-2-4-15(14)29-19)23-11-5-7-12(8-6-11)28-17-13-9-22-26-16(13)20-10-21-17/h1-10H,(H,20,21,22,26)(H2,23,24,25,27)
InChIKeyWXZGONTUBNGGBA-UHFFFAOYSA-N
XLogP4.40
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-propan-2-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 71575544
1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)urea
CID 86844358
1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 144557783
1-[4-[4-(1,3-benzothiazol-2-ylamino)phenoxy]phenyl]-3-(3,4-dichlorophenyl)urea
CID 155806670
1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 175678594
1-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)urea
CID 46267438
4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)aniline
CID 71575643
1-(3-methoxyphenyl)-3-[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]urea
CID 73332805
1-(3-fluorophenyl)-3-[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]urea
CID 73330590
1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)urea
CID 834850
5-amino-N-(1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxamide
CID 45482651
1-(1,3-benzothiazol-2-yl)-3-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97158664

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (CID 118489479) is 1-(1,3-benzothiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The InChIKey is WXZGONTUBNGGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N7O2S/c27-18(25-19-24-14-3-1-2-4-15(14)29-19)23-11-5-7-12(8-6-11)28-17-13-9-22-26-16(13)20-10-21-17/h1-10H,(H,20,21,22,26)(H2,23,24,25,27).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
1-(1,3-benzothiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea has a molecular weight of 403.43 g/mol, XLogP of 4.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is sourced from PubChem (CID 118489479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).