CID 58196979

C27H35BrN2O4S — CID 58196979

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(SCC2CCCO2)N(CC2CCCO2)C1=O
InChIInChI=1S/C27H35BrN2O4S/c1-32-20-8-10-26(11-9-20)15-18-6-7-19(28)14-23(18)27(26)24(31)30(16-21-4-2-12-33-21)25(29-27)35-17-22-5-3-13-34-22/h6-7,14,20-22H,2-5,8-13,15-17H2,1H3
InChIKeyBYIBFTWWTIOCHR-UHFFFAOYSA-N
MW563.56 g/mol
LogP5.07
Rot. Bonds5

About CID 58196979

CID 58196979 (PubChem CID 58196979) has the molecular formula C27H35BrN2O4S and a molecular weight of 563.56 g/mol.

Molecular Properties

Compound NameCID 58196979
PubChem CID58196979
Molecular FormulaC27H35BrN2O4S
Molecular Weight563.56 g/mol
Exact Mass562.15
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(SCC2CCCO2)N(CC2CCCO2)C1=O
InChIInChI=1S/C27H35BrN2O4S/c1-32-20-8-10-26(11-9-20)15-18-6-7-19(28)14-23(18)27(26)24(31)30(16-21-4-2-12-33-21)25(29-27)35-17-22-5-3-13-34-22/h6-7,14,20-22H,2-5,8-13,15-17H2,1H3
InChIKeyBYIBFTWWTIOCHR-UHFFFAOYSA-N
XLogP5.07
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.56
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 58196979?
The IUPAC name of CID 58196979 (CID 58196979) is not available.
What is the SMILES notation for CID 58196979?
The canonical SMILES for CID 58196979 is COC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(SCC2CCCO2)N(CC2CCCO2)C1=O.
What is the InChIKey of CID 58196979?
The InChIKey is BYIBFTWWTIOCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrN2O4S/c1-32-20-8-10-26(11-9-20)15-18-6-7-19(28)14-23(18)27(26)24(31)30(16-21-4-2-12-33-21)25(29-27)35-17-22-5-3-13-34-22/h6-7,14,20-22H,2-5,8-13,15-17H2,1H3.
What are the key properties of CID 58196979?
CID 58196979 has a molecular weight of 563.56 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58196979 is sourced from PubChem (CID 58196979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).