CID 98204555

C27H23ClN4O2S2 — CID 98204555

IUPAC—
SMILESCN1C(=O)[C@@]2(c3cc(Cl)ccc31)N(C)C[C@@H](c1ccncc1)[C@@]21SC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C27H23ClN4O2S2/c1-30-16-21(18-10-12-29-13-11-18)27(24(34)32(25(35)36-27)15-17-6-4-3-5-7-17)26(30)20-14-19(28)8-9-22(20)31(2)23(26)33/h3-14,21H,15-16H2,1-2H3/t21-,26+,27-/m0/s1
InChIKeyQTMRLSJUUPQGIV-KWTBFXGESA-N
MW535.09 g/mol
LogP4.44
Rot. Bonds3

About CID 98204555

CID 98204555 (PubChem CID 98204555) has the molecular formula C27H23ClN4O2S2 and a molecular weight of 535.09 g/mol.

Molecular Properties

Compound NameCID 98204555
PubChem CID98204555
Molecular FormulaC27H23ClN4O2S2
Molecular Weight535.09 g/mol
Exact Mass534.10
IUPAC Name—
SMILESCN1C(=O)[C@@]2(c3cc(Cl)ccc31)N(C)C[C@@H](c1ccncc1)[C@@]21SC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C27H23ClN4O2S2/c1-30-16-21(18-10-12-29-13-11-18)27(24(34)32(25(35)36-27)15-17-6-4-3-5-7-17)26(30)20-14-19(28)8-9-22(20)31(2)23(26)33/h3-14,21H,15-16H2,1-2H3/t21-,26+,27-/m0/s1
InChIKeyQTMRLSJUUPQGIV-KWTBFXGESA-N
XLogP4.44
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.09
LogP ≤ 54.44
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of CID 98204555?
The IUPAC name of CID 98204555 (CID 98204555) is not available.
What is the SMILES notation for CID 98204555?
The canonical SMILES for CID 98204555 is CN1C(=O)[C@@]2(c3cc(Cl)ccc31)N(C)C[C@@H](c1ccncc1)[C@@]21SC(=S)N(Cc2ccccc2)C1=O.
What is the InChIKey of CID 98204555?
The InChIKey is QTMRLSJUUPQGIV-KWTBFXGESA-N. The full InChI is InChI=1S/C27H23ClN4O2S2/c1-30-16-21(18-10-12-29-13-11-18)27(24(34)32(25(35)36-27)15-17-6-4-3-5-7-17)26(30)20-14-19(28)8-9-22(20)31(2)23(26)33/h3-14,21H,15-16H2,1-2H3/t21-,26+,27-/m0/s1.
What are the key properties of CID 98204555?
CID 98204555 has a molecular weight of 535.09 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98204555 is sourced from PubChem (CID 98204555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).