CID 173263701

C15H12BF2N2OS — CID 173263701

IUPAC—
SMILESF.F.[B].c1ccc2oc(Cc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C15H10N2OS.B.2FH/c1-3-7-12-10(5-1)16-14(18-12)9-15-17-11-6-2-4-8-13(11)19-15;;;/h1-8H,9H2;;2*1H
InChIKeyZVMRVXXVHPMWKC-UHFFFAOYSA-N
MW317.15 g/mol
LogP3.95
Rot. Bonds2

About CID 173263701

CID 173263701 (PubChem CID 173263701) has the molecular formula C15H12BF2N2OS and a molecular weight of 317.15 g/mol.

Molecular Properties

Compound NameCID 173263701
PubChem CID173263701
Molecular FormulaC15H12BF2N2OS
Molecular Weight317.15 g/mol
Exact Mass317.07
IUPAC Name—
SMILESF.F.[B].c1ccc2oc(Cc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C15H10N2OS.B.2FH/c1-3-7-12-10(5-1)16-14(18-12)9-15-17-11-6-2-4-8-13(11)19-15;;;/h1-8H,9H2;;2*1H
InChIKeyZVMRVXXVHPMWKC-UHFFFAOYSA-N
XLogP3.95
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6-(1,3-benzothiazol-2-ylmethyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzoxazole
CID 126624958
6-(1,3-benzothiazol-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 155811809
2-(quinolin-2-ylmethyl)-1,3-benzoxazole
CID 163990479
(1R)-1-(1,3-benzothiazol-2-yl)-N-(1,3-benzoxazol-2-ylmethyl)-N-methylethanamine
CID 9048703
2-ethyl-1,3-benzothiazole
CID 123878265
2-(1,3-benzothiazol-2-ylmethyl)aniline
CID 62534023
5-(1,3-benzothiazol-2-ylmethyl)furan-2-carbaldehyde
CID 106886546
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
4-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-amine
CID 15752390
2-(thiophen-3-ylmethyl)-1,3-benzothiazole
CID 102192956
1-(1-benzofuran-2-yl)-N-(1,3-benzothiazol-2-ylmethyl)methanamine
CID 28665559
1,3-benzothiazol-2-ylmethylsulfanylmethanethiol
CID 152704956

Frequently Asked Questions

What is the IUPAC name of CID 173263701?
The IUPAC name of CID 173263701 (CID 173263701) is not available.
What is the SMILES notation for CID 173263701?
The canonical SMILES for CID 173263701 is F.F.[B].c1ccc2oc(Cc3nc4ccccc4s3)nc2c1.
What is the InChIKey of CID 173263701?
The InChIKey is ZVMRVXXVHPMWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2OS.B.2FH/c1-3-7-12-10(5-1)16-14(18-12)9-15-17-11-6-2-4-8-13(11)19-15;;;/h1-8H,9H2;;2*1H.
What are the key properties of CID 173263701?
CID 173263701 has a molecular weight of 317.15 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173263701 is sourced from PubChem (CID 173263701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).