CID 71836603

C28H23N3O2S3 — CID 71836603

IUPAC—
SMILESO=C1N(Cc2ccccc2)C(=S)SC12C(c1ccccc1)C1CSCN1C21C(=O)Nc2ccccc21
InChIInChI=1S/C28H23N3O2S3/c32-24-27(20-13-7-8-14-21(20)29-24)28(23(19-11-5-2-6-12-19)22-16-35-17-31(22)27)25(33)30(26(34)36-28)15-18-9-3-1-4-10-18/h1-14,22-23H,15-17H2,(H,29,32)
InChIKeyZPYXYRMKOZRZHF-UHFFFAOYSA-N
MW529.71 g/mol
LogP4.81
Rot. Bonds3

About CID 71836603

CID 71836603 (PubChem CID 71836603) has the molecular formula C28H23N3O2S3 and a molecular weight of 529.71 g/mol.

Molecular Properties

Compound NameCID 71836603
PubChem CID71836603
Molecular FormulaC28H23N3O2S3
Molecular Weight529.71 g/mol
Exact Mass529.10
IUPAC Name—
SMILESO=C1N(Cc2ccccc2)C(=S)SC12C(c1ccccc1)C1CSCN1C21C(=O)Nc2ccccc21
InChIInChI=1S/C28H23N3O2S3/c32-24-27(20-13-7-8-14-21(20)29-24)28(23(19-11-5-2-6-12-19)22-16-35-17-31(22)27)25(33)30(26(34)36-28)15-18-9-3-1-4-10-18/h1-14,22-23H,15-17H2,(H,29,32)
InChIKeyZPYXYRMKOZRZHF-UHFFFAOYSA-N
XLogP4.81
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.71
LogP ≤ 54.81
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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CID 5034900
(5'R,7'R,7a'R)-7'-(2-Methylphenyl)-7',7a'-dihydro-1'H-dispiro[indene-2,6'-pyrrolo[1,2-c][1,3]thiazole-5',3''-indole]-1,2'',3(1''H)-trione
CID 52946162
CID 4673959
CID 4673959
Spiro[5.3']-oxindole-spiro-[6.3'']-2,3-dihydro-1H-inden-1''-one-7-(4-nitrophenyl) tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole
CID 50905994
CID 102380023
CID 102380023
CID 46228328
CID 46228328
(3S,6'S,7'S,7'aS)-6'-(4-methylbenzoyl)-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 98363411
(3S,3'aR,8'aR,8'bR)-2'-benzylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6554127
CID 57399331
CID 57399331
(3R)-1'-benzylspiro[1H-indole-3,3'-pyrrolidine]-2,2',5'-trione
CID 101472182

Frequently Asked Questions

What is the IUPAC name of CID 71836603?
The IUPAC name of CID 71836603 (CID 71836603) is not available.
What is the SMILES notation for CID 71836603?
The canonical SMILES for CID 71836603 is O=C1N(Cc2ccccc2)C(=S)SC12C(c1ccccc1)C1CSCN1C21C(=O)Nc2ccccc21.
What is the InChIKey of CID 71836603?
The InChIKey is ZPYXYRMKOZRZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2S3/c32-24-27(20-13-7-8-14-21(20)29-24)28(23(19-11-5-2-6-12-19)22-16-35-17-31(22)27)25(33)30(26(34)36-28)15-18-9-3-1-4-10-18/h1-14,22-23H,15-17H2,(H,29,32).
What are the key properties of CID 71836603?
CID 71836603 has a molecular weight of 529.71 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71836603 is sourced from PubChem (CID 71836603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).