(7aR)-1-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-6-ethyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one

C17H19N3O4S — CID 170322764

IUPAC(7aR)-1-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-6-ethyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one
SMILESCCC1C[C@@H]2C(CO1)NC(=O)N2c1nc2c3c(ccc2s1)OCCO3
InChIInChI=1S/C17H19N3O4S/c1-2-9-7-11-10(8-24-9)18-16(21)20(11)17-19-14-13(25-17)4-3-12-15(14)23-6-5-22-12/h3-4,9-11H,2,5-8H2,1H3,(H,18,21)/t9?,10?,11-/m1/s1
InChIKeyNMZWWXMRCMGVBX-VQXHTEKXSA-N
MW361.42 g/mol
LogP2.53
Rot. Bonds2

About (7aR)-1-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-6-ethyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one

(7aR)-1-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-6-ethyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one (PubChem CID 170322764) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is (7aR)-1-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-6-ethyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(7aR)-1-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-6-ethyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one
PubChem CID170322764
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name(7aR)-1-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-6-ethyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one
SMILESCCC1C[C@@H]2C(CO1)NC(=O)N2c1nc2c3c(ccc2s1)OCCO3
InChIInChI=1S/C17H19N3O4S/c1-2-9-7-11-10(8-24-9)18-16(21)20(11)17-19-14-13(25-17)4-3-12-15(14)23-6-5-22-12/h3-4,9-11H,2,5-8H2,1H3,(H,18,21)/t9?,10?,11-/m1/s1
InChIKeyNMZWWXMRCMGVBX-VQXHTEKXSA-N
XLogP2.53
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7aR)-1-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-6-ethyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7aR)-1-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-6-ethyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one?
The IUPAC name of (7aR)-1-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-6-ethyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one (CID 170322764) is (7aR)-1-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-6-ethyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one.
What is the SMILES notation for (7aR)-1-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-6-ethyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one?
The canonical SMILES for (7aR)-1-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-6-ethyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one is CCC1C[C@@H]2C(CO1)NC(=O)N2c1nc2c3c(ccc2s1)OCCO3.
What is the InChIKey of (7aR)-1-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-6-ethyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one?
The InChIKey is NMZWWXMRCMGVBX-VQXHTEKXSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-2-9-7-11-10(8-24-9)18-16(21)20(11)17-19-14-13(25-17)4-3-12-15(14)23-6-5-22-12/h3-4,9-11H,2,5-8H2,1H3,(H,18,21)/t9?,10?,11-/m1/s1.
What are the key properties of (7aR)-1-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-6-ethyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one?
(7aR)-1-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-6-ethyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one has a molecular weight of 361.42 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-1-(7,8-dihydro-[1,4]dioxino[2,3-e][1,3]benzothiazol-2-yl)-6-ethyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one is sourced from PubChem (CID 170322764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).