CID 124819530

C27H24ClN3O5S2 — CID 124819530

IUPAC—
SMILESCOc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@]23SC(=S)N(Cc2ccco2)C3=O)cc1OC
InChIInChI=1S/C27H24ClN3O5S2/c1-30-14-19(15-6-9-21(34-2)22(11-15)35-3)27(24(33)31(25(37)38-27)13-17-5-4-10-36-17)26(30)18-12-16(28)7-8-20(18)29-23(26)32/h4-12,19H,13-14H2,1-3H3,(H,29,32)/t19-,26+,27+/m0/s1
InChIKeyQVJRDTBWOVHLRN-GTKZSKITSA-N
MW570.09 g/mol
LogP4.63
Rot. Bonds5

About CID 124819530

CID 124819530 (PubChem CID 124819530) has the molecular formula C27H24ClN3O5S2 and a molecular weight of 570.09 g/mol.

Molecular Properties

Compound NameCID 124819530
PubChem CID124819530
Molecular FormulaC27H24ClN3O5S2
Molecular Weight570.09 g/mol
Exact Mass569.08
IUPAC Name—
SMILESCOc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@]23SC(=S)N(Cc2ccco2)C3=O)cc1OC
InChIInChI=1S/C27H24ClN3O5S2/c1-30-14-19(15-6-9-21(34-2)22(11-15)35-3)27(24(33)31(25(37)38-27)13-17-5-4-10-36-17)26(30)18-12-16(28)7-8-20(18)29-23(26)32/h4-12,19H,13-14H2,1-3H3,(H,29,32)/t19-,26+,27+/m0/s1
InChIKeyQVJRDTBWOVHLRN-GTKZSKITSA-N
XLogP4.63
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.09
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 124819530?
The IUPAC name of CID 124819530 (CID 124819530) is not available.
What is the SMILES notation for CID 124819530?
The canonical SMILES for CID 124819530 is COc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@]23SC(=S)N(Cc2ccco2)C3=O)cc1OC.
What is the InChIKey of CID 124819530?
The InChIKey is QVJRDTBWOVHLRN-GTKZSKITSA-N. The full InChI is InChI=1S/C27H24ClN3O5S2/c1-30-14-19(15-6-9-21(34-2)22(11-15)35-3)27(24(33)31(25(37)38-27)13-17-5-4-10-36-17)26(30)18-12-16(28)7-8-20(18)29-23(26)32/h4-12,19H,13-14H2,1-3H3,(H,29,32)/t19-,26+,27+/m0/s1.
What are the key properties of CID 124819530?
CID 124819530 has a molecular weight of 570.09 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 124819530 is sourced from PubChem (CID 124819530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).