[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone

C19H22F3N3O4S — CID 40780864

IUPAC[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone
SMILESO=C([C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3cccc(C(F)(F)F)c3)S[C@@H]21)N1CCOCC1
InChIInChI=1S/C19H22F3N3O4S/c20-19(21,22)10-2-1-3-11(8-10)23-18-24-14-15(27)13(26)9-12(16(14)30-18)17(28)25-4-6-29-7-5-25/h1-3,8,12-16,26-27H,4-7,9H2,(H,23,24)/t12-,13+,14-,15-,16+/m0/s1
InChIKeySOZXAFBBXYMNSJ-XFIYOXNOSA-N
MW445.46 g/mol
LogP1.56
Rot. Bonds2

About [(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone

[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone (PubChem CID 40780864) has the molecular formula C19H22F3N3O4S and a molecular weight of 445.46 g/mol. Its IUPAC name is [(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone
PubChem CID40780864
Molecular FormulaC19H22F3N3O4S
Molecular Weight445.46 g/mol
Exact Mass445.13
IUPAC Name[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone
SMILESO=C([C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3cccc(C(F)(F)F)c3)S[C@@H]21)N1CCOCC1
InChIInChI=1S/C19H22F3N3O4S/c20-19(21,22)10-2-1-3-11(8-10)23-18-24-14-15(27)13(26)9-12(16(14)30-18)17(28)25-4-6-29-7-5-25/h1-3,8,12-16,26-27H,4-7,9H2,(H,23,24)/t12-,13+,14-,15-,16+/m0/s1
InChIKeySOZXAFBBXYMNSJ-XFIYOXNOSA-N
XLogP1.56
TPSA94.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone (CID 40780864) is [(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone is O=C([C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3cccc(C(F)(F)F)c3)S[C@@H]21)N1CCOCC1.
What is the InChIKey of [(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone?
The InChIKey is SOZXAFBBXYMNSJ-XFIYOXNOSA-N. The full InChI is InChI=1S/C19H22F3N3O4S/c20-19(21,22)10-2-1-3-11(8-10)23-18-24-14-15(27)13(26)9-12(16(14)30-18)17(28)25-4-6-29-7-5-25/h1-3,8,12-16,26-27H,4-7,9H2,(H,23,24)/t12-,13+,14-,15-,16+/m0/s1.
What are the key properties of [(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone?
[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone has a molecular weight of 445.46 g/mol, XLogP of 1.56, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 40780864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).