CID 58163129

C21H10ClFN2SZn — CID 58163129

IUPAC—
SMILESCl[Zn+].Fc1c[c-]c2c(c1)c1ccccc1n1c2nc2c3ccccc3sc21
InChIInChI=1S/C21H10FN2S.ClH.Zn/c22-12-9-10-14-16(11-12)13-5-1-3-7-17(13)24-20(14)23-19-15-6-2-4-8-18(15)25-21(19)24;;/h1-9,11H;1H;/q-1;;+2/p-1
InChIKeyRZQFGDQYJFVPBX-UHFFFAOYSA-M
MW442.23 g/mol
LogP6.63
Rot. Bonds

About CID 58163129

CID 58163129 (PubChem CID 58163129) has the molecular formula C21H10ClFN2SZn and a molecular weight of 442.23 g/mol.

Molecular Properties

Compound NameCID 58163129
PubChem CID58163129
Molecular FormulaC21H10ClFN2SZn
Molecular Weight442.23 g/mol
Exact Mass439.95
IUPAC Name—
SMILESCl[Zn+].Fc1c[c-]c2c(c1)c1ccccc1n1c2nc2c3ccccc3sc21
InChIInChI=1S/C21H10FN2S.ClH.Zn/c22-12-9-10-14-16(11-12)13-5-1-3-7-17(13)24-20(14)23-19-15-6-2-4-8-18(15)25-21(19)24;;/h1-9,11H;1H;/q-1;;+2/p-1
InChIKeyRZQFGDQYJFVPBX-UHFFFAOYSA-M
XLogP6.63
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.23
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze CID 58163129 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

CID 153277945
CID 153277945
13,14-diethyl-3-thia-1,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,11,13,15,17,19-nonaene
CID 163586837
10-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaen-10-yl)-20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaene
CID 167072125
2-chloro-4-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130260242
4-bromo-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 132915932
4-methyl-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 132915926
22-thia-14-azahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene
CID 132507508
CID 59359019
CID 59359019
10,15,23-triazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11(16),12,14,17,19,21,24,26,28-tetradecaene
CID 138474741
2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 122471214
5-dibenzothiophen-4-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 163561204
3-(3-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine;methane
CID 157421911

Frequently Asked Questions

What is the IUPAC name of CID 58163129?
The IUPAC name of CID 58163129 (CID 58163129) is not available.
What is the SMILES notation for CID 58163129?
The canonical SMILES for CID 58163129 is Cl[Zn+].Fc1c[c-]c2c(c1)c1ccccc1n1c2nc2c3ccccc3sc21.
What is the InChIKey of CID 58163129?
The InChIKey is RZQFGDQYJFVPBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H10FN2S.ClH.Zn/c22-12-9-10-14-16(11-12)13-5-1-3-7-17(13)24-20(14)23-19-15-6-2-4-8-18(15)25-21(19)24;;/h1-9,11H;1H;/q-1;;+2/p-1.
What are the key properties of CID 58163129?
CID 58163129 has a molecular weight of 442.23 g/mol, XLogP of 6.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58163129 is sourced from PubChem (CID 58163129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).