CID 124774472

C24H21N3O3S3 — CID 124774472

IUPAC—
SMILESCN1C(=O)[C@]2(c3ccccc31)N(C)C[C@H](c1cccs1)[C@]21SC(=S)N(Cc2ccco2)C1=O
InChIInChI=1S/C24H21N3O3S3/c1-25-14-17(19-10-6-12-32-19)24(21(29)27(22(31)33-24)13-15-7-5-11-30-15)23(25)16-8-3-4-9-18(16)26(2)20(23)28/h3-12,17H,13-14H2,1-2H3/t17-,23+,24-/m1/s1
InChIKeyDUBALWYGBWSREQ-GAZXMLTASA-N
MW495.65 g/mol
LogP4.04
Rot. Bonds3

About CID 124774472

CID 124774472 (PubChem CID 124774472) has the molecular formula C24H21N3O3S3 and a molecular weight of 495.65 g/mol.

Molecular Properties

Compound NameCID 124774472
PubChem CID124774472
Molecular FormulaC24H21N3O3S3
Molecular Weight495.65 g/mol
Exact Mass495.07
IUPAC Name—
SMILESCN1C(=O)[C@]2(c3ccccc31)N(C)C[C@H](c1cccs1)[C@]21SC(=S)N(Cc2ccco2)C1=O
InChIInChI=1S/C24H21N3O3S3/c1-25-14-17(19-10-6-12-32-19)24(21(29)27(22(31)33-24)13-15-7-5-11-30-15)23(25)16-8-3-4-9-18(16)26(2)20(23)28/h3-12,17H,13-14H2,1-2H3/t17-,23+,24-/m1/s1
InChIKeyDUBALWYGBWSREQ-GAZXMLTASA-N
XLogP4.04
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of CID 124774472?
The IUPAC name of CID 124774472 (CID 124774472) is not available.
What is the SMILES notation for CID 124774472?
The canonical SMILES for CID 124774472 is CN1C(=O)[C@]2(c3ccccc31)N(C)C[C@H](c1cccs1)[C@]21SC(=S)N(Cc2ccco2)C1=O.
What is the InChIKey of CID 124774472?
The InChIKey is DUBALWYGBWSREQ-GAZXMLTASA-N. The full InChI is InChI=1S/C24H21N3O3S3/c1-25-14-17(19-10-6-12-32-19)24(21(29)27(22(31)33-24)13-15-7-5-11-30-15)23(25)16-8-3-4-9-18(16)26(2)20(23)28/h3-12,17H,13-14H2,1-2H3/t17-,23+,24-/m1/s1.
What are the key properties of CID 124774472?
CID 124774472 has a molecular weight of 495.65 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 124774472 is sourced from PubChem (CID 124774472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).