CID 134810028

C21H21N3O3S — CID 134810028

IUPAC—
SMILESCc1nn2c(c1-c1ccccc1[S+](C)(=O)[O-])N(C(=O)c1ccccc1)CCC2
InChIInChI=1S/C21H21N3O3S/c1-15-19(17-11-6-7-12-18(17)28(2,26)27)20-23(13-8-14-24(20)22-15)21(25)16-9-4-3-5-10-16/h3-7,9-12H,8,13-14H2,1-2H3
InChIKeyIJZXNAMTCZGYTA-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.53
Rot. Bonds3

About CID 134810028

CID 134810028 (PubChem CID 134810028) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol.

Molecular Properties

Compound NameCID 134810028
PubChem CID134810028
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name—
SMILESCc1nn2c(c1-c1ccccc1[S+](C)(=O)[O-])N(C(=O)c1ccccc1)CCC2
InChIInChI=1S/C21H21N3O3S/c1-15-19(17-11-6-7-12-18(17)28(2,26)27)20-23(13-8-14-24(20)22-15)21(25)16-9-4-3-5-10-16/h3-7,9-12H,8,13-14H2,1-2H3
InChIKeyIJZXNAMTCZGYTA-UHFFFAOYSA-N
XLogP3.53
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134810028?
The IUPAC name of CID 134810028 (CID 134810028) is not available.
What is the SMILES notation for CID 134810028?
The canonical SMILES for CID 134810028 is Cc1nn2c(c1-c1ccccc1[S+](C)(=O)[O-])N(C(=O)c1ccccc1)CCC2.
What is the InChIKey of CID 134810028?
The InChIKey is IJZXNAMTCZGYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-15-19(17-11-6-7-12-18(17)28(2,26)27)20-23(13-8-14-24(20)22-15)21(25)16-9-4-3-5-10-16/h3-7,9-12H,8,13-14H2,1-2H3.
What are the key properties of CID 134810028?
CID 134810028 has a molecular weight of 395.48 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134810028 is sourced from PubChem (CID 134810028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).