(3aR)-7-hydroxy-8-methoxy-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one;(3aR)-8-methoxy-7-methyl-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one

C25H26N4O5S2 — CID 158035407

IUPAC(3aR)-7-hydroxy-8-methoxy-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one;(3aR)-8-methoxy-7-methyl-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one
SMILESCOc1cc2c(cc1C)N=C[C@@H]1CSCN1C2=O.COc1cc2c(cc1O)N=C[C@@H]1CSCN1C2=O
InChIInChI=1S/C13H14N2O2S.C12H12N2O3S/c1-8-3-11-10(4-12(8)17-2)13(16)15-7-18-6-9(15)5-14-11;1-17-11-2-8-9(3-10(11)15)13-4-7-5-18-6-14(7)12(8)16/h3-5,9H,6-7H2,1-2H3;2-4,7,15H,5-6H2,1H3/t9-;7-/m11/s1
InChIKeyFHRMSTMBIKRMDD-XPNWLKPYSA-N
MW526.64 g/mol
LogP3.87
Rot. Bonds2

About (3aR)-7-hydroxy-8-methoxy-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one;(3aR)-8-methoxy-7-methyl-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one

(3aR)-7-hydroxy-8-methoxy-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one;(3aR)-8-methoxy-7-methyl-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one (PubChem CID 158035407) has the molecular formula C25H26N4O5S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is (3aR)-7-hydroxy-8-methoxy-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one;(3aR)-8-methoxy-7-methyl-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one.

Molecular Properties

Compound Name(3aR)-7-hydroxy-8-methoxy-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one;(3aR)-8-methoxy-7-methyl-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one
PubChem CID158035407
Molecular FormulaC25H26N4O5S2
Molecular Weight526.64 g/mol
Exact Mass526.13
IUPAC Name(3aR)-7-hydroxy-8-methoxy-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one;(3aR)-8-methoxy-7-methyl-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one
SMILESCOc1cc2c(cc1C)N=C[C@@H]1CSCN1C2=O.COc1cc2c(cc1O)N=C[C@@H]1CSCN1C2=O
InChIInChI=1S/C13H14N2O2S.C12H12N2O3S/c1-8-3-11-10(4-12(8)17-2)13(16)15-7-18-6-9(15)5-14-11;1-17-11-2-8-9(3-10(11)15)13-4-7-5-18-6-14(7)12(8)16/h3-5,9H,6-7H2,1-2H3;2-4,7,15H,5-6H2,1H3/t9-;7-/m11/s1
InChIKeyFHRMSTMBIKRMDD-XPNWLKPYSA-N
XLogP3.87
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3aR)-7-hydroxy-8-methoxy-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one;(3aR)-8-methoxy-7-methyl-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR)-7-hydroxy-8-methoxy-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one;(3aR)-8-methoxy-7-methyl-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one?
The IUPAC name of (3aR)-7-hydroxy-8-methoxy-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one;(3aR)-8-methoxy-7-methyl-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one (CID 158035407) is (3aR)-7-hydroxy-8-methoxy-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one;(3aR)-8-methoxy-7-methyl-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one.
What is the SMILES notation for (3aR)-7-hydroxy-8-methoxy-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one;(3aR)-8-methoxy-7-methyl-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one?
The canonical SMILES for (3aR)-7-hydroxy-8-methoxy-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one;(3aR)-8-methoxy-7-methyl-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one is COc1cc2c(cc1C)N=C[C@@H]1CSCN1C2=O.COc1cc2c(cc1O)N=C[C@@H]1CSCN1C2=O.
What is the InChIKey of (3aR)-7-hydroxy-8-methoxy-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one;(3aR)-8-methoxy-7-methyl-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one?
The InChIKey is FHRMSTMBIKRMDD-XPNWLKPYSA-N. The full InChI is InChI=1S/C13H14N2O2S.C12H12N2O3S/c1-8-3-11-10(4-12(8)17-2)13(16)15-7-18-6-9(15)5-14-11;1-17-11-2-8-9(3-10(11)15)13-4-7-5-18-6-14(7)12(8)16/h3-5,9H,6-7H2,1-2H3;2-4,7,15H,5-6H2,1H3/t9-;7-/m11/s1.
What are the key properties of (3aR)-7-hydroxy-8-methoxy-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one;(3aR)-8-methoxy-7-methyl-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one?
(3aR)-7-hydroxy-8-methoxy-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one;(3aR)-8-methoxy-7-methyl-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one has a molecular weight of 526.64 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-7-hydroxy-8-methoxy-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one;(3aR)-8-methoxy-7-methyl-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one is sourced from PubChem (CID 158035407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).