[5-(3-methylsulfonyl-5-phenylphenyl)sulfinyl-1,3-thiazol-2-yl]methanamine

C17H16N2O3S3 — CID 155515261

IUPAC[5-(3-methylsulfonyl-5-phenylphenyl)sulfinyl-1,3-thiazol-2-yl]methanamine
SMILESCS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)c2cnc(CN)s2)c1
InChIInChI=1S/C17H16N2O3S3/c1-25(21,22)15-8-13(12-5-3-2-4-6-12)7-14(9-15)24(20)17-11-19-16(10-18)23-17/h2-9,11H,10,18H2,1H3
InChIKeyICADULBBTPQEHK-UHFFFAOYSA-N
MW392.53 g/mol
LogP2.84
Rot. Bonds5

About [5-(3-methylsulfonyl-5-phenylphenyl)sulfinyl-1,3-thiazol-2-yl]methanamine

[5-(3-methylsulfonyl-5-phenylphenyl)sulfinyl-1,3-thiazol-2-yl]methanamine (PubChem CID 155515261) has the molecular formula C17H16N2O3S3 and a molecular weight of 392.53 g/mol. Its IUPAC name is [5-(3-methylsulfonyl-5-phenylphenyl)sulfinyl-1,3-thiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-(3-methylsulfonyl-5-phenylphenyl)sulfinyl-1,3-thiazol-2-yl]methanamine
PubChem CID155515261
Molecular FormulaC17H16N2O3S3
Molecular Weight392.53 g/mol
Exact Mass392.03
IUPAC Name[5-(3-methylsulfonyl-5-phenylphenyl)sulfinyl-1,3-thiazol-2-yl]methanamine
SMILESCS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)c2cnc(CN)s2)c1
InChIInChI=1S/C17H16N2O3S3/c1-25(21,22)15-8-13(12-5-3-2-4-6-12)7-14(9-15)24(20)17-11-19-16(10-18)23-17/h2-9,11H,10,18H2,1H3
InChIKeyICADULBBTPQEHK-UHFFFAOYSA-N
XLogP2.84
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(3-methylsulfonyl-5-phenylphenyl)sulfinyl-1,3-thiazol-2-yl]methanamine?
The IUPAC name of [5-(3-methylsulfonyl-5-phenylphenyl)sulfinyl-1,3-thiazol-2-yl]methanamine (CID 155515261) is [5-(3-methylsulfonyl-5-phenylphenyl)sulfinyl-1,3-thiazol-2-yl]methanamine.
What is the SMILES notation for [5-(3-methylsulfonyl-5-phenylphenyl)sulfinyl-1,3-thiazol-2-yl]methanamine?
The canonical SMILES for [5-(3-methylsulfonyl-5-phenylphenyl)sulfinyl-1,3-thiazol-2-yl]methanamine is CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)c2cnc(CN)s2)c1.
What is the InChIKey of [5-(3-methylsulfonyl-5-phenylphenyl)sulfinyl-1,3-thiazol-2-yl]methanamine?
The InChIKey is ICADULBBTPQEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S3/c1-25(21,22)15-8-13(12-5-3-2-4-6-12)7-14(9-15)24(20)17-11-19-16(10-18)23-17/h2-9,11H,10,18H2,1H3.
What are the key properties of [5-(3-methylsulfonyl-5-phenylphenyl)sulfinyl-1,3-thiazol-2-yl]methanamine?
[5-(3-methylsulfonyl-5-phenylphenyl)sulfinyl-1,3-thiazol-2-yl]methanamine has a molecular weight of 392.53 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylsulfonyl-5-phenylphenyl)sulfinyl-1,3-thiazol-2-yl]methanamine is sourced from PubChem (CID 155515261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).