CID 99987051

C25H19FN4O5S2 — CID 99987051

IUPAC—
SMILESCN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C25H19FN4O5S2/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
InChIKeyDEGMUQLPHYVTCX-WVQWTBLQSA-N
MW538.58 g/mol
LogP4.00
Rot. Bonds4

About CID 99987051

CID 99987051 (PubChem CID 99987051) has the molecular formula C25H19FN4O5S2 and a molecular weight of 538.58 g/mol.

Molecular Properties

Compound NameCID 99987051
PubChem CID99987051
Molecular FormulaC25H19FN4O5S2
Molecular Weight538.58 g/mol
Exact Mass538.08
IUPAC Name—
SMILESCN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C25H19FN4O5S2/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
InChIKeyDEGMUQLPHYVTCX-WVQWTBLQSA-N
XLogP4.00
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 54.00
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 99987051?
The IUPAC name of CID 99987051 (CID 99987051) is not available.
What is the SMILES notation for CID 99987051?
The canonical SMILES for CID 99987051 is CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccc(F)cc12.
What is the InChIKey of CID 99987051?
The InChIKey is DEGMUQLPHYVTCX-WVQWTBLQSA-N. The full InChI is InChI=1S/C25H19FN4O5S2/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 99987051?
CID 99987051 has a molecular weight of 538.58 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 99987051 is sourced from PubChem (CID 99987051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).