1-(1,2-benzothiazol-6-ylamino)-3-(4-bromopyrazol-1-yl)propan-2-ol

C13H13BrN4OS — CID 167840536

IUPAC1-(1,2-benzothiazol-6-ylamino)-3-(4-bromopyrazol-1-yl)propan-2-ol
SMILESOC(CNc1ccc2cnsc2c1)Cn1cc(Br)cn1
InChIInChI=1S/C13H13BrN4OS/c14-10-5-16-18(7-10)8-12(19)6-15-11-2-1-9-4-17-20-13(9)3-11/h1-5,7,12,15,19H,6,8H2
InChIKeyBDFXCFOODHMLDR-UHFFFAOYSA-N
MW353.25 g/mol
LogP2.73
Rot. Bonds5

About 1-(1,2-benzothiazol-6-ylamino)-3-(4-bromopyrazol-1-yl)propan-2-ol

1-(1,2-benzothiazol-6-ylamino)-3-(4-bromopyrazol-1-yl)propan-2-ol (PubChem CID 167840536) has the molecular formula C13H13BrN4OS and a molecular weight of 353.25 g/mol. Its IUPAC name is 1-(1,2-benzothiazol-6-ylamino)-3-(4-bromopyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(1,2-benzothiazol-6-ylamino)-3-(4-bromopyrazol-1-yl)propan-2-ol
PubChem CID167840536
Molecular FormulaC13H13BrN4OS
Molecular Weight353.25 g/mol
Exact Mass352.00
IUPAC Name1-(1,2-benzothiazol-6-ylamino)-3-(4-bromopyrazol-1-yl)propan-2-ol
SMILESOC(CNc1ccc2cnsc2c1)Cn1cc(Br)cn1
InChIInChI=1S/C13H13BrN4OS/c14-10-5-16-18(7-10)8-12(19)6-15-11-2-1-9-4-17-20-13(9)3-11/h1-5,7,12,15,19H,6,8H2
InChIKeyBDFXCFOODHMLDR-UHFFFAOYSA-N
XLogP2.73
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzothiazol-6-ylamino)-3-(4-bromopyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-(1,2-benzothiazol-6-ylamino)-3-(4-bromopyrazol-1-yl)propan-2-ol (CID 167840536) is 1-(1,2-benzothiazol-6-ylamino)-3-(4-bromopyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(1,2-benzothiazol-6-ylamino)-3-(4-bromopyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(1,2-benzothiazol-6-ylamino)-3-(4-bromopyrazol-1-yl)propan-2-ol is OC(CNc1ccc2cnsc2c1)Cn1cc(Br)cn1.
What is the InChIKey of 1-(1,2-benzothiazol-6-ylamino)-3-(4-bromopyrazol-1-yl)propan-2-ol?
The InChIKey is BDFXCFOODHMLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4OS/c14-10-5-16-18(7-10)8-12(19)6-15-11-2-1-9-4-17-20-13(9)3-11/h1-5,7,12,15,19H,6,8H2.
What are the key properties of 1-(1,2-benzothiazol-6-ylamino)-3-(4-bromopyrazol-1-yl)propan-2-ol?
1-(1,2-benzothiazol-6-ylamino)-3-(4-bromopyrazol-1-yl)propan-2-ol has a molecular weight of 353.25 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzothiazol-6-ylamino)-3-(4-bromopyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 167840536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).