(3aR,6aS)-N,N-diethyl-6a-(4-methoxyphenyl)-3a-[(R)-methylsulfinyl]-4,4-dioxo-3H-[1,2]thiazolo[4,5-d]triazol-6-amine;methylsulfinylmethane

C17H27N5O5S3 — CID 139192412

IUPAC(3aR,6aS)-N,N-diethyl-6a-(4-methoxyphenyl)-3a-[(R)-methylsulfinyl]-4,4-dioxo-3H-[1,2]thiazolo[4,5-d]triazol-6-amine;methylsulfinylmethane
SMILESCCN(CC)C1=NS(=O)(=O)[C@@]2([S@@](C)=O)NN=N[C@@]12c1ccc(OC)cc1.CS(C)=O
InChIInChI=1S/C15H21N5O4S2.C2H6OS/c1-5-20(6-2)13-14(11-7-9-12(24-3)10-8-11)15(25(4)21,18-19-17-14)26(22,23)16-13;1-4(2)3/h7-10H,5-6H2,1-4H3,(H,17,18);1-2H3/t14-,15+,25+;/m0./s1
InChIKeyKOMPZSXVBYFBIR-CHGHDBNBSA-N
MW477.63 g/mol
LogP0.97
Rot. Bonds5

About (3aR,6aS)-N,N-diethyl-6a-(4-methoxyphenyl)-3a-[(R)-methylsulfinyl]-4,4-dioxo-3H-[1,2]thiazolo[4,5-d]triazol-6-amine;methylsulfinylmethane

(3aR,6aS)-N,N-diethyl-6a-(4-methoxyphenyl)-3a-[(R)-methylsulfinyl]-4,4-dioxo-3H-[1,2]thiazolo[4,5-d]triazol-6-amine;methylsulfinylmethane (PubChem CID 139192412) has the molecular formula C17H27N5O5S3 and a molecular weight of 477.63 g/mol. Its IUPAC name is (3aR,6aS)-N,N-diethyl-6a-(4-methoxyphenyl)-3a-[(R)-methylsulfinyl]-4,4-dioxo-3H-[1,2]thiazolo[4,5-d]triazol-6-amine;methylsulfinylmethane.

Molecular Properties

Compound Name(3aR,6aS)-N,N-diethyl-6a-(4-methoxyphenyl)-3a-[(R)-methylsulfinyl]-4,4-dioxo-3H-[1,2]thiazolo[4,5-d]triazol-6-amine;methylsulfinylmethane
PubChem CID139192412
Molecular FormulaC17H27N5O5S3
Molecular Weight477.63 g/mol
Exact Mass477.12
IUPAC Name(3aR,6aS)-N,N-diethyl-6a-(4-methoxyphenyl)-3a-[(R)-methylsulfinyl]-4,4-dioxo-3H-[1,2]thiazolo[4,5-d]triazol-6-amine;methylsulfinylmethane
SMILESCCN(CC)C1=NS(=O)(=O)[C@@]2([S@@](C)=O)NN=N[C@@]12c1ccc(OC)cc1.CS(C)=O
InChIInChI=1S/C15H21N5O4S2.C2H6OS/c1-5-20(6-2)13-14(11-7-9-12(24-3)10-8-11)15(25(4)21,18-19-17-14)26(22,23)16-13;1-4(2)3/h7-10H,5-6H2,1-4H3,(H,17,18);1-2H3/t14-,15+,25+;/m0./s1
InChIKeyKOMPZSXVBYFBIR-CHGHDBNBSA-N
XLogP0.97
TPSA129.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3aR,6aS)-N,N-diethyl-6a-(4-methoxyphenyl)-3a-[(R)-methylsulfinyl]-4,4-dioxo-3H-[1,2]thiazolo[4,5-d]triazol-6-amine;methylsulfinylmethane with MolForge

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Related Compounds

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CID 10022675
(3aR,6aS)-3-benzyl-N,N-diethyl-6a-(4-methoxyphenyl)-4,4-dioxo-3aH-[1,2]thiazolo[4,5-d]triazol-6-amine
CID 11091235
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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N,N-diethyl-6a-(4-methoxyphenyl)-3a-[(R)-methylsulfinyl]-4,4-dioxo-3H-[1,2]thiazolo[4,5-d]triazol-6-amine;methylsulfinylmethane?
The IUPAC name of (3aR,6aS)-N,N-diethyl-6a-(4-methoxyphenyl)-3a-[(R)-methylsulfinyl]-4,4-dioxo-3H-[1,2]thiazolo[4,5-d]triazol-6-amine;methylsulfinylmethane (CID 139192412) is (3aR,6aS)-N,N-diethyl-6a-(4-methoxyphenyl)-3a-[(R)-methylsulfinyl]-4,4-dioxo-3H-[1,2]thiazolo[4,5-d]triazol-6-amine;methylsulfinylmethane.
What is the SMILES notation for (3aR,6aS)-N,N-diethyl-6a-(4-methoxyphenyl)-3a-[(R)-methylsulfinyl]-4,4-dioxo-3H-[1,2]thiazolo[4,5-d]triazol-6-amine;methylsulfinylmethane?
The canonical SMILES for (3aR,6aS)-N,N-diethyl-6a-(4-methoxyphenyl)-3a-[(R)-methylsulfinyl]-4,4-dioxo-3H-[1,2]thiazolo[4,5-d]triazol-6-amine;methylsulfinylmethane is CCN(CC)C1=NS(=O)(=O)[C@@]2([S@@](C)=O)NN=N[C@@]12c1ccc(OC)cc1.CS(C)=O.
What is the InChIKey of (3aR,6aS)-N,N-diethyl-6a-(4-methoxyphenyl)-3a-[(R)-methylsulfinyl]-4,4-dioxo-3H-[1,2]thiazolo[4,5-d]triazol-6-amine;methylsulfinylmethane?
The InChIKey is KOMPZSXVBYFBIR-CHGHDBNBSA-N. The full InChI is InChI=1S/C15H21N5O4S2.C2H6OS/c1-5-20(6-2)13-14(11-7-9-12(24-3)10-8-11)15(25(4)21,18-19-17-14)26(22,23)16-13;1-4(2)3/h7-10H,5-6H2,1-4H3,(H,17,18);1-2H3/t14-,15+,25+;/m0./s1.
What are the key properties of (3aR,6aS)-N,N-diethyl-6a-(4-methoxyphenyl)-3a-[(R)-methylsulfinyl]-4,4-dioxo-3H-[1,2]thiazolo[4,5-d]triazol-6-amine;methylsulfinylmethane?
(3aR,6aS)-N,N-diethyl-6a-(4-methoxyphenyl)-3a-[(R)-methylsulfinyl]-4,4-dioxo-3H-[1,2]thiazolo[4,5-d]triazol-6-amine;methylsulfinylmethane has a molecular weight of 477.63 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N,N-diethyl-6a-(4-methoxyphenyl)-3a-[(R)-methylsulfinyl]-4,4-dioxo-3H-[1,2]thiazolo[4,5-d]triazol-6-amine;methylsulfinylmethane is sourced from PubChem (CID 139192412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).