CID 58036200

C20H12BN4S2 — CID 58036200

IUPAC—
SMILES[B]1N(c2nc3ccccc3s2)c2ccccc2N1c1nc2ccccc2s1
InChIInChI=1S/C20H12BN4S2/c1-5-11-17-13(7-1)22-19(26-17)24-15-9-3-4-10-16(15)25(21-24)20-23-14-8-2-6-12-18(14)27-20/h1-12H
InChIKeyWUTHXFZEZPMVKJ-UHFFFAOYSA-N
MW383.29 g/mol
LogP5.73
Rot. Bonds2

About CID 58036200

CID 58036200 (PubChem CID 58036200) has the molecular formula C20H12BN4S2 and a molecular weight of 383.29 g/mol.

Molecular Properties

Compound NameCID 58036200
PubChem CID58036200
Molecular FormulaC20H12BN4S2
Molecular Weight383.29 g/mol
Exact Mass383.06
IUPAC Name—
SMILES[B]1N(c2nc3ccccc3s2)c2ccccc2N1c1nc2ccccc2s1
InChIInChI=1S/C20H12BN4S2/c1-5-11-17-13(7-1)22-19(26-17)24-15-9-3-4-10-16(15)25(21-24)20-23-14-8-2-6-12-18(14)27-20/h1-12H
InChIKeyWUTHXFZEZPMVKJ-UHFFFAOYSA-N
XLogP5.73
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.29
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(tetrazol-2-yl)-1,3-benzothiazole
CID 10130426
1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine
CID 58976966
1-(1,3-benzothiazol-2-yl)pyrazol-3-amine
CID 57073470
2-(2-methylbenzimidazol-1-yl)-1,3-benzothiazole
CID 79753561
2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
CID 45286058
2-(2-methyl-4,5-dihydroimidazol-1-yl)-1,3-benzothiazole
CID 15176220
2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole
CID 129479789
1-(1,3-benzothiazol-2-yl)pyrrole-2-carbonitrile
CID 99713917
1-(1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
CID 3159622
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole
CID 60916528
2-bromo-1,3-benzothiazole;hydrazine
CID 174709808
22-(1,3-benzothiazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
CID 90250060

Frequently Asked Questions

What is the IUPAC name of CID 58036200?
The IUPAC name of CID 58036200 (CID 58036200) is not available.
What is the SMILES notation for CID 58036200?
The canonical SMILES for CID 58036200 is [B]1N(c2nc3ccccc3s2)c2ccccc2N1c1nc2ccccc2s1.
What is the InChIKey of CID 58036200?
The InChIKey is WUTHXFZEZPMVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BN4S2/c1-5-11-17-13(7-1)22-19(26-17)24-15-9-3-4-10-16(15)25(21-24)20-23-14-8-2-6-12-18(14)27-20/h1-12H.
What are the key properties of CID 58036200?
CID 58036200 has a molecular weight of 383.29 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58036200 is sourced from PubChem (CID 58036200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).