CID 98399814

C25H19BrN4O5S2 — CID 98399814

IUPAC—
SMILESCN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C25H19BrN4O5S2/c1-28-13-19(14-4-2-5-16(10-14)30(33)34)25(22(32)29(23(36)37-25)12-17-6-3-9-35-17)24(28)18-11-15(26)7-8-20(18)27-21(24)31/h2-11,19H,12-13H2,1H3,(H,27,31)/t19-,24-,25-/m1/s1
InChIKeyWLVOUDPLSOEFFG-UKDVSSAZSA-N
MW599.49 g/mol
LogP4.63
Rot. Bonds4

About CID 98399814

CID 98399814 (PubChem CID 98399814) has the molecular formula C25H19BrN4O5S2 and a molecular weight of 599.49 g/mol.

Molecular Properties

Compound NameCID 98399814
PubChem CID98399814
Molecular FormulaC25H19BrN4O5S2
Molecular Weight599.49 g/mol
Exact Mass598.00
IUPAC Name—
SMILESCN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C25H19BrN4O5S2/c1-28-13-19(14-4-2-5-16(10-14)30(33)34)25(22(32)29(23(36)37-25)12-17-6-3-9-35-17)24(28)18-11-15(26)7-8-20(18)27-21(24)31/h2-11,19H,12-13H2,1H3,(H,27,31)/t19-,24-,25-/m1/s1
InChIKeyWLVOUDPLSOEFFG-UKDVSSAZSA-N
XLogP4.63
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.49
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 98399814?
The IUPAC name of CID 98399814 (CID 98399814) is not available.
What is the SMILES notation for CID 98399814?
The canonical SMILES for CID 98399814 is CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of CID 98399814?
The InChIKey is WLVOUDPLSOEFFG-UKDVSSAZSA-N. The full InChI is InChI=1S/C25H19BrN4O5S2/c1-28-13-19(14-4-2-5-16(10-14)30(33)34)25(22(32)29(23(36)37-25)12-17-6-3-9-35-17)24(28)18-11-15(26)7-8-20(18)27-21(24)31/h2-11,19H,12-13H2,1H3,(H,27,31)/t19-,24-,25-/m1/s1.
What are the key properties of CID 98399814?
CID 98399814 has a molecular weight of 599.49 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98399814 is sourced from PubChem (CID 98399814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).