(3aS,6S,7S,7aS)-2-(4-methylanilino)-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]thiazol-7-ol

C20H22N2O3S — CID 12013849

IUPAC(3aS,6S,7S,7aS)-2-(4-methylanilino)-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]thiazol-7-ol
SMILESCc1ccc(NC2=N[C@H]3CO[C@H](OCc4ccccc4)[C@H](O)[C@H]3S2)cc1
InChIInChI=1S/C20H22N2O3S/c1-13-7-9-15(10-8-13)21-20-22-16-12-25-19(17(23)18(16)26-20)24-11-14-5-3-2-4-6-14/h2-10,16-19,23H,11-12H2,1H3,(H,21,22)/t16-,17+,18-,19-/m0/s1
InChIKeyKUUBHSNOFMUFDA-RDGPPVDQSA-N
MW370.47 g/mol
LogP3.18
Rot. Bonds4

About (3aS,6S,7S,7aS)-2-(4-methylanilino)-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]thiazol-7-ol

(3aS,6S,7S,7aS)-2-(4-methylanilino)-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]thiazol-7-ol (PubChem CID 12013849) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (3aS,6S,7S,7aS)-2-(4-methylanilino)-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]thiazol-7-ol.

Molecular Properties

Compound Name(3aS,6S,7S,7aS)-2-(4-methylanilino)-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]thiazol-7-ol
PubChem CID12013849
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(3aS,6S,7S,7aS)-2-(4-methylanilino)-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]thiazol-7-ol
SMILESCc1ccc(NC2=N[C@H]3CO[C@H](OCc4ccccc4)[C@H](O)[C@H]3S2)cc1
InChIInChI=1S/C20H22N2O3S/c1-13-7-9-15(10-8-13)21-20-22-16-12-25-19(17(23)18(16)26-20)24-11-14-5-3-2-4-6-14/h2-10,16-19,23H,11-12H2,1H3,(H,21,22)/t16-,17+,18-,19-/m0/s1
InChIKeyKUUBHSNOFMUFDA-RDGPPVDQSA-N
XLogP3.18
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,6S,7S,7aS)-2-(4-methylanilino)-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]thiazol-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7S,7aS)-2-(4-methylanilino)-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]thiazol-7-ol?
The IUPAC name of (3aS,6S,7S,7aS)-2-(4-methylanilino)-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]thiazol-7-ol (CID 12013849) is (3aS,6S,7S,7aS)-2-(4-methylanilino)-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]thiazol-7-ol.
What is the SMILES notation for (3aS,6S,7S,7aS)-2-(4-methylanilino)-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]thiazol-7-ol?
The canonical SMILES for (3aS,6S,7S,7aS)-2-(4-methylanilino)-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]thiazol-7-ol is Cc1ccc(NC2=N[C@H]3CO[C@H](OCc4ccccc4)[C@H](O)[C@H]3S2)cc1.
What is the InChIKey of (3aS,6S,7S,7aS)-2-(4-methylanilino)-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]thiazol-7-ol?
The InChIKey is KUUBHSNOFMUFDA-RDGPPVDQSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-13-7-9-15(10-8-13)21-20-22-16-12-25-19(17(23)18(16)26-20)24-11-14-5-3-2-4-6-14/h2-10,16-19,23H,11-12H2,1H3,(H,21,22)/t16-,17+,18-,19-/m0/s1.
What are the key properties of (3aS,6S,7S,7aS)-2-(4-methylanilino)-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]thiazol-7-ol?
(3aS,6S,7S,7aS)-2-(4-methylanilino)-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]thiazol-7-ol has a molecular weight of 370.47 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7S,7aS)-2-(4-methylanilino)-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]thiazol-7-ol is sourced from PubChem (CID 12013849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).