CID 102380023

C27H20BrN3O3S — CID 102380023

IUPAC—
SMILESO=C(c1ccc(Br)cc1)[C@@H]1[C@H]2CSCN2[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C27H20BrN3O3S/c28-16-11-9-15(10-12-16)23(32)22-21-13-35-14-31(21)27(18-6-2-4-8-20(18)30-25(27)34)26(22)17-5-1-3-7-19(17)29-24(26)33/h1-12,21-22H,13-14H2,(H,29,33)(H,30,34)/t21-,22+,26-,27-/m1/s1
InChIKeyPTGKWUAQWGJLOD-JRAXSAEOSA-N
MW546.45 g/mol
LogP4.37
Rot. Bonds2

About CID 102380023

CID 102380023 (PubChem CID 102380023) has the molecular formula C27H20BrN3O3S and a molecular weight of 546.45 g/mol.

Molecular Properties

Compound NameCID 102380023
PubChem CID102380023
Molecular FormulaC27H20BrN3O3S
Molecular Weight546.45 g/mol
Exact Mass545.04
IUPAC Name—
SMILESO=C(c1ccc(Br)cc1)[C@@H]1[C@H]2CSCN2[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C27H20BrN3O3S/c28-16-11-9-15(10-12-16)23(32)22-21-13-35-14-31(21)27(18-6-2-4-8-20(18)30-25(27)34)26(22)17-5-1-3-7-19(17)29-24(26)33/h1-12,21-22H,13-14H2,(H,29,33)(H,30,34)/t21-,22+,26-,27-/m1/s1
InChIKeyPTGKWUAQWGJLOD-JRAXSAEOSA-N
XLogP4.37
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.45
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 102380023?
The IUPAC name of CID 102380023 (CID 102380023) is not available.
What is the SMILES notation for CID 102380023?
The canonical SMILES for CID 102380023 is O=C(c1ccc(Br)cc1)[C@@H]1[C@H]2CSCN2[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 102380023?
The InChIKey is PTGKWUAQWGJLOD-JRAXSAEOSA-N. The full InChI is InChI=1S/C27H20BrN3O3S/c28-16-11-9-15(10-12-16)23(32)22-21-13-35-14-31(21)27(18-6-2-4-8-20(18)30-25(27)34)26(22)17-5-1-3-7-19(17)29-24(26)33/h1-12,21-22H,13-14H2,(H,29,33)(H,30,34)/t21-,22+,26-,27-/m1/s1.
What are the key properties of CID 102380023?
CID 102380023 has a molecular weight of 546.45 g/mol, XLogP of 4.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102380023 is sourced from PubChem (CID 102380023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).