CID 145385734

C19H22BrFN7O5S2+ — CID 145385734

IUPAC—
SMILESCc1ccc([S+](=O)(O)N=S(C)(=O)NCCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)cc1
InChIInChI=1S/C19H21BrFN7O5S2/c1-12-3-6-14(7-4-12)35(31,32)28-34(2,30)23-10-9-22-18-17(26-33-27-18)19(25-29)24-13-5-8-16(21)15(20)11-13/h3-8,11H,9-10H2,1-2H3,(H4-,22,23,24,25,27,28,29,30,31,32)/p+1
InChIKeyMXYIBAIEYVBBMR-UHFFFAOYSA-O
MW591.47 g/mol
LogP3.30
Rot. Bonds9

About CID 145385734

CID 145385734 (PubChem CID 145385734) has the molecular formula C19H22BrFN7O5S2+ and a molecular weight of 591.47 g/mol.

Molecular Properties

Compound NameCID 145385734
PubChem CID145385734
Molecular FormulaC19H22BrFN7O5S2+
Molecular Weight591.47 g/mol
Exact Mass590.03
IUPAC Name—
SMILESCc1ccc([S+](=O)(O)N=S(C)(=O)NCCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)cc1
InChIInChI=1S/C19H21BrFN7O5S2/c1-12-3-6-14(7-4-12)35(31,32)28-34(2,30)23-10-9-22-18-17(26-33-27-18)19(25-29)24-13-5-8-16(21)15(20)11-13/h3-8,11H,9-10H2,1-2H3,(H4-,22,23,24,25,27,28,29,30,31,32)/p+1
InChIKeyMXYIBAIEYVBBMR-UHFFFAOYSA-O
XLogP3.30
TPSA174.33 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.47
LogP ≤ 53.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze CID 145385734 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137245055
N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137306209
N'-(3-bromo-4-fluorophenyl)-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 66615469
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-[hydroxy(dimethyl)silyl]propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 142330513
N'-(3-bromo-4-fluorophenyl)-4-[2-(N-cyclopropylsulfonyl-S-methylsulfonimidoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137245032
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 137194234
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid
CID 137298183
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 155566545
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-methylsulfanylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145042282
[amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145385759
N'-(3-bromo-4-fluorophenyl)-4-[3-[(cyclopropylsulfonimidoyl)amino]propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 154975733
4-(2-aminooxyethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137298210

Frequently Asked Questions

What is the IUPAC name of CID 145385734?
The IUPAC name of CID 145385734 (CID 145385734) is not available.
What is the SMILES notation for CID 145385734?
The canonical SMILES for CID 145385734 is Cc1ccc([S+](=O)(O)N=S(C)(=O)NCCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)cc1.
What is the InChIKey of CID 145385734?
The InChIKey is MXYIBAIEYVBBMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21BrFN7O5S2/c1-12-3-6-14(7-4-12)35(31,32)28-34(2,30)23-10-9-22-18-17(26-33-27-18)19(25-29)24-13-5-8-16(21)15(20)11-13/h3-8,11H,9-10H2,1-2H3,(H4-,22,23,24,25,27,28,29,30,31,32)/p+1.
What are the key properties of CID 145385734?
CID 145385734 has a molecular weight of 591.47 g/mol, XLogP of 3.30, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145385734 is sourced from PubChem (CID 145385734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).