CID 58088189

C16H17BClN4OS — CID 58088189

IUPAC—
SMILES[B-][N+]12CCC(CC1)C1(CN=C(Nc3nc4ccc(Cl)cc4s3)O1)C2
InChIInChI=1S/C16H17BClN4OS/c17-22-5-3-10(4-6-22)16(9-22)8-19-14(23-16)21-15-20-12-2-1-11(18)7-13(12)24-15/h1-2,7,10H,3-6,8-9H2,(H,19,20,21)
InChIKeyBFWUQOBVSNGRMX-UHFFFAOYSA-N
MW359.67 g/mol
LogP2.81
Rot. Bonds1

About CID 58088189

CID 58088189 (PubChem CID 58088189) has the molecular formula C16H17BClN4OS and a molecular weight of 359.67 g/mol.

Molecular Properties

Compound NameCID 58088189
PubChem CID58088189
Molecular FormulaC16H17BClN4OS
Molecular Weight359.67 g/mol
Exact Mass359.09
IUPAC Name—
SMILES[B-][N+]12CCC(CC1)C1(CN=C(Nc3nc4ccc(Cl)cc4s3)O1)C2
InChIInChI=1S/C16H17BClN4OS/c17-22-5-3-10(4-6-22)16(9-22)8-19-14(23-16)21-15-20-12-2-1-11(18)7-13(12)24-15/h1-2,7,10H,3-6,8-9H2,(H,19,20,21)
InChIKeyBFWUQOBVSNGRMX-UHFFFAOYSA-N
XLogP2.81
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.67
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S,4S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylspiro[1-azoniabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine
CID 58486517
[2'-(1,3-benzothiazol-2-ylamino)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide
CID 137328405
[2'-[[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzothiazol-2-yl]amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide
CID 137329712
(3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 134145411
N-(6-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 58088161
6-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-1,3-benzothiazol-2-amine
CID 114096567
6-chloro-N-cyclobutyl-1,3-benzothiazol-2-amine
CID 79525447
6-chloro-N-(4-chlorophenyl)-1,3-benzothiazol-2-amine
CID 5044430
N-(6-methyl-1,3-benzothiazol-2-yl)spiro[4H-1,3-oxazole-5,4'-6-azatricyclo[4.2.0.01,3]octane]-2-amine
CID 147217616
6-chloro-N-(2-cyclopropylpropan-2-yl)-1,3-benzothiazol-2-amine
CID 114111762
3-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-3,4-diamine;dihydrochloride
CID 122438812
(3R,4S)-3-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-3,4-diamine;dihydrochloride
CID 122438810

Frequently Asked Questions

What is the IUPAC name of CID 58088189?
The IUPAC name of CID 58088189 (CID 58088189) is not available.
What is the SMILES notation for CID 58088189?
The canonical SMILES for CID 58088189 is [B-][N+]12CCC(CC1)C1(CN=C(Nc3nc4ccc(Cl)cc4s3)O1)C2.
What is the InChIKey of CID 58088189?
The InChIKey is BFWUQOBVSNGRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BClN4OS/c17-22-5-3-10(4-6-22)16(9-22)8-19-14(23-16)21-15-20-12-2-1-11(18)7-13(12)24-15/h1-2,7,10H,3-6,8-9H2,(H,19,20,21).
What are the key properties of CID 58088189?
CID 58088189 has a molecular weight of 359.67 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58088189 is sourced from PubChem (CID 58088189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).