CID 67127046

C14H12BN6O2S2 — CID 67127046

IUPAC—
SMILESCn1nc(-c2nccs2)cc1O[B]Oc1cc(-c2nccs2)nn1C
InChIInChI=1S/C14H12BN6O2S2/c1-20-11(7-9(18-20)13-16-3-5-24-13)22-15-23-12-8-10(19-21(12)2)14-17-4-6-25-14/h3-8H,1-2H3
InChIKeySAPHVSYSGXXLNM-UHFFFAOYSA-N
MW371.24 g/mol
LogP2.39
Rot. Bonds6

About CID 67127046

CID 67127046 (PubChem CID 67127046) has the molecular formula C14H12BN6O2S2 and a molecular weight of 371.24 g/mol.

Molecular Properties

Compound NameCID 67127046
PubChem CID67127046
Molecular FormulaC14H12BN6O2S2
Molecular Weight371.24 g/mol
Exact Mass371.06
IUPAC Name—
SMILESCn1nc(-c2nccs2)cc1O[B]Oc1cc(-c2nccs2)nn1C
InChIInChI=1S/C14H12BN6O2S2/c1-20-11(7-9(18-20)13-16-3-5-24-13)22-15-23-12-8-10(19-21(12)2)14-17-4-6-25-14/h3-8H,1-2H3
InChIKeySAPHVSYSGXXLNM-UHFFFAOYSA-N
XLogP2.39
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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ethane;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid
CID 144606787
2-(5-tert-butyl-1-methylpyrazol-3-yl)-1,3-thiazole
CID 155787854
2-bromo-4-(1,3-thiazol-2-yl)-1,3-thiazole
CID 22767721
2-[3-(1,3-thiazol-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole
CID 177255972
2-[4-(1-methylpyrrol-2-yl)-6-(1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazole
CID 132570576
1-methyl-4-(1,3-thiazol-2-yl)imidazole-2-carbaldehyde
CID 89487203
2-[1,5-dimethoxy-6-(1,3-thiazol-2-yl)naphthalen-2-yl]-1,3-thiazole
CID 169050195
2-chloro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-1,3-thiazol-2-yl]benzamide
CID 56848350
2-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole
CID 901538
3-(1,3-thiazol-2-yl)-1,2-oxazole-5-carboxylic acid
CID 100950298
2-methyl-4,5-bis(1,3-thiazol-2-yl)pyridazin-3-one
CID 143625525

Frequently Asked Questions

What is the IUPAC name of CID 67127046?
The IUPAC name of CID 67127046 (CID 67127046) is not available.
What is the SMILES notation for CID 67127046?
The canonical SMILES for CID 67127046 is Cn1nc(-c2nccs2)cc1O[B]Oc1cc(-c2nccs2)nn1C.
What is the InChIKey of CID 67127046?
The InChIKey is SAPHVSYSGXXLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BN6O2S2/c1-20-11(7-9(18-20)13-16-3-5-24-13)22-15-23-12-8-10(19-21(12)2)14-17-4-6-25-14/h3-8H,1-2H3.
What are the key properties of CID 67127046?
CID 67127046 has a molecular weight of 371.24 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67127046 is sourced from PubChem (CID 67127046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).