1-(2-bromophenyl)-1-(2,2-dihydroxy-1,3-dihydro-[1,2]thiazolo[4,3-c]pyridin-7-yl)urea

C13H13BrN4O3S — CID 57276069

IUPAC1-(2-bromophenyl)-1-(2,2-dihydroxy-1,3-dihydro-[1,2]thiazolo[4,3-c]pyridin-7-yl)urea
SMILESNC(=O)N(c1ccccc1Br)c1cncc2c1NS(O)(O)C2
InChIInChI=1S/C13H13BrN4O3S/c14-9-3-1-2-4-10(9)18(13(15)19)11-6-16-5-8-7-22(20,21)17-12(8)11/h1-6,17,20-21H,7H2,(H2,15,19)
InChIKeyKPPKQCVALDSNFX-UHFFFAOYSA-N
MW385.24 g/mol
LogP3.65
Rot. Bonds2

About 1-(2-bromophenyl)-1-(2,2-dihydroxy-1,3-dihydro-[1,2]thiazolo[4,3-c]pyridin-7-yl)urea

1-(2-bromophenyl)-1-(2,2-dihydroxy-1,3-dihydro-[1,2]thiazolo[4,3-c]pyridin-7-yl)urea (PubChem CID 57276069) has the molecular formula C13H13BrN4O3S and a molecular weight of 385.24 g/mol. Its IUPAC name is 1-(2-bromophenyl)-1-(2,2-dihydroxy-1,3-dihydro-[1,2]thiazolo[4,3-c]pyridin-7-yl)urea.

Molecular Properties

Compound Name1-(2-bromophenyl)-1-(2,2-dihydroxy-1,3-dihydro-[1,2]thiazolo[4,3-c]pyridin-7-yl)urea
PubChem CID57276069
Molecular FormulaC13H13BrN4O3S
Molecular Weight385.24 g/mol
Exact Mass383.99
IUPAC Name1-(2-bromophenyl)-1-(2,2-dihydroxy-1,3-dihydro-[1,2]thiazolo[4,3-c]pyridin-7-yl)urea
SMILESNC(=O)N(c1ccccc1Br)c1cncc2c1NS(O)(O)C2
InChIInChI=1S/C13H13BrN4O3S/c14-9-3-1-2-4-10(9)18(13(15)19)11-6-16-5-8-7-22(20,21)17-12(8)11/h1-6,17,20-21H,7H2,(H2,15,19)
InChIKeyKPPKQCVALDSNFX-UHFFFAOYSA-N
XLogP3.65
TPSA111.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-1-(2,2-dihydroxy-1,3-dihydro-[1,2]thiazolo[4,3-c]pyridin-7-yl)urea?
The IUPAC name of 1-(2-bromophenyl)-1-(2,2-dihydroxy-1,3-dihydro-[1,2]thiazolo[4,3-c]pyridin-7-yl)urea (CID 57276069) is 1-(2-bromophenyl)-1-(2,2-dihydroxy-1,3-dihydro-[1,2]thiazolo[4,3-c]pyridin-7-yl)urea.
What is the SMILES notation for 1-(2-bromophenyl)-1-(2,2-dihydroxy-1,3-dihydro-[1,2]thiazolo[4,3-c]pyridin-7-yl)urea?
The canonical SMILES for 1-(2-bromophenyl)-1-(2,2-dihydroxy-1,3-dihydro-[1,2]thiazolo[4,3-c]pyridin-7-yl)urea is NC(=O)N(c1ccccc1Br)c1cncc2c1NS(O)(O)C2.
What is the InChIKey of 1-(2-bromophenyl)-1-(2,2-dihydroxy-1,3-dihydro-[1,2]thiazolo[4,3-c]pyridin-7-yl)urea?
The InChIKey is KPPKQCVALDSNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3S/c14-9-3-1-2-4-10(9)18(13(15)19)11-6-16-5-8-7-22(20,21)17-12(8)11/h1-6,17,20-21H,7H2,(H2,15,19).
What are the key properties of 1-(2-bromophenyl)-1-(2,2-dihydroxy-1,3-dihydro-[1,2]thiazolo[4,3-c]pyridin-7-yl)urea?
1-(2-bromophenyl)-1-(2,2-dihydroxy-1,3-dihydro-[1,2]thiazolo[4,3-c]pyridin-7-yl)urea has a molecular weight of 385.24 g/mol, XLogP of 3.65, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-1-(2,2-dihydroxy-1,3-dihydro-[1,2]thiazolo[4,3-c]pyridin-7-yl)urea is sourced from PubChem (CID 57276069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).