CID 98363375

C25H21N3O3S2 — CID 98363375

IUPAC—
SMILESCN1C[C@H](c2ccccc2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C25H21N3O3S2/c1-27-15-19(16-8-3-2-4-9-16)25(24(27)18-11-5-6-12-20(18)26-21(24)29)22(30)28(23(32)33-25)14-17-10-7-13-31-17/h2-13,19H,14-15H2,1H3,(H,26,29)/t19-,24-,25-/m1/s1
InChIKeyWNNPRGGVTYMKOL-UKDVSSAZSA-N
MW475.60 g/mol
LogP3.96
Rot. Bonds3

About CID 98363375

CID 98363375 (PubChem CID 98363375) has the molecular formula C25H21N3O3S2 and a molecular weight of 475.60 g/mol.

Molecular Properties

Compound NameCID 98363375
PubChem CID98363375
Molecular FormulaC25H21N3O3S2
Molecular Weight475.60 g/mol
Exact Mass475.10
IUPAC Name—
SMILESCN1C[C@H](c2ccccc2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C25H21N3O3S2/c1-27-15-19(16-8-3-2-4-9-16)25(24(27)18-11-5-6-12-20(18)26-21(24)29)22(30)28(23(32)33-25)14-17-10-7-13-31-17/h2-13,19H,14-15H2,1H3,(H,26,29)/t19-,24-,25-/m1/s1
InChIKeyWNNPRGGVTYMKOL-UKDVSSAZSA-N
XLogP3.96
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

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5-fluoro-3''-(furan-2-ylmethyl)-1,1'-dimethyl-4'-(pyridin-3-yl)-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione
CID 46924753
5-fluoro-3''-(furan-2-ylmethyl)-4'-(3-methoxyphenyl)-1,1'-dimethyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione
CID 46924790
CID 98363756
CID 98363756
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Frequently Asked Questions

What is the IUPAC name of CID 98363375?
The IUPAC name of CID 98363375 (CID 98363375) is not available.
What is the SMILES notation for CID 98363375?
The canonical SMILES for CID 98363375 is CN1C[C@H](c2ccccc2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 98363375?
The InChIKey is WNNPRGGVTYMKOL-UKDVSSAZSA-N. The full InChI is InChI=1S/C25H21N3O3S2/c1-27-15-19(16-8-3-2-4-9-16)25(24(27)18-11-5-6-12-20(18)26-21(24)29)22(30)28(23(32)33-25)14-17-10-7-13-31-17/h2-13,19H,14-15H2,1H3,(H,26,29)/t19-,24-,25-/m1/s1.
What are the key properties of CID 98363375?
CID 98363375 has a molecular weight of 475.60 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98363375 is sourced from PubChem (CID 98363375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).