CID 175063560

C14H11BN2O2S — CID 175063560

IUPAC—
SMILES[B]c1cc2sc(-c3ccc(NC)cc3)nc2c(O)c1O
InChIInChI=1S/C14H11BN2O2S/c1-16-8-4-2-7(3-5-8)14-17-11-10(20-14)6-9(15)12(18)13(11)19/h2-6,16,18-19H,1H3
InChIKeyGHVLAGFEJMZGIJ-UHFFFAOYSA-N
MW282.13 g/mol
LogP2.21
Rot. Bonds2

About CID 175063560

CID 175063560 (PubChem CID 175063560) has the molecular formula C14H11BN2O2S and a molecular weight of 282.13 g/mol.

Molecular Properties

Compound NameCID 175063560
PubChem CID175063560
Molecular FormulaC14H11BN2O2S
Molecular Weight282.13 g/mol
Exact Mass282.06
IUPAC Name—
SMILES[B]c1cc2sc(-c3ccc(NC)cc3)nc2c(O)c1O
InChIInChI=1S/C14H11BN2O2S/c1-16-8-4-2-7(3-5-8)14-17-11-10(20-14)6-9(15)12(18)13(11)19/h2-6,16,18-19H,1H3
InChIKeyGHVLAGFEJMZGIJ-UHFFFAOYSA-N
XLogP2.21
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-N-methylaniline
CID 75238702
2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol
CID 68933643
4-bromo-2-(4-hydroxyphenyl)-1,3-benzothiazol-6-ol
CID 135830968
1-(18F)fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
CID 52933240
(2S)-1-fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
CID 122413432
(2S)-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol
CID 122413466
3-fluoro-2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-1-ol
CID 25145561
ethane;3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propoxy thiohypoiodite
CID 144970959
4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-(125I)iodo(125I)aniline;4-[6-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-N-(111C)methylaniline
CID 158607429
2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol;2-propoxyethyl methanesulfonate
CID 91334389
N,N-dimethyl-5-[4-(methylamino)phenyl]-1,3,4-thiadiazol-2-amine
CID 82476029
N-[2-[3-methyl-4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]hydroxylamine
CID 142943061

Frequently Asked Questions

What is the IUPAC name of CID 175063560?
The IUPAC name of CID 175063560 (CID 175063560) is not available.
What is the SMILES notation for CID 175063560?
The canonical SMILES for CID 175063560 is [B]c1cc2sc(-c3ccc(NC)cc3)nc2c(O)c1O.
What is the InChIKey of CID 175063560?
The InChIKey is GHVLAGFEJMZGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BN2O2S/c1-16-8-4-2-7(3-5-8)14-17-11-10(20-14)6-9(15)12(18)13(11)19/h2-6,16,18-19H,1H3.
What are the key properties of CID 175063560?
CID 175063560 has a molecular weight of 282.13 g/mol, XLogP of 2.21, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175063560 is sourced from PubChem (CID 175063560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).