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

C18H22ClN3O4S — CID 40781675

IUPAC[(3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-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(Nc3ccc(Cl)cc3)S[C@@H]21)N1CCOCC1
InChIInChI=1S/C18H22ClN3O4S/c19-10-1-3-11(4-2-10)20-18-21-14-15(24)13(23)9-12(16(14)27-18)17(25)22-5-7-26-8-6-22/h1-4,12-16,23-24H,5-9H2,(H,20,21)/t12-,13+,14-,15-,16+/m0/s1
InChIKeyJYJOXQACVRXQGJ-XFIYOXNOSA-N
MW411.91 g/mol
LogP1.19
Rot. Bonds2

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

[(3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone (PubChem CID 40781675) has the molecular formula C18H22ClN3O4S and a molecular weight of 411.91 g/mol. Its IUPAC name is [(3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone
PubChem CID40781675
Molecular FormulaC18H22ClN3O4S
Molecular Weight411.91 g/mol
Exact Mass411.10
IUPAC Name[(3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-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(Nc3ccc(Cl)cc3)S[C@@H]21)N1CCOCC1
InChIInChI=1S/C18H22ClN3O4S/c19-10-1-3-11(4-2-10)20-18-21-14-15(24)13(23)9-12(16(14)27-18)17(25)22-5-7-26-8-6-22/h1-4,12-16,23-24H,5-9H2,(H,20,21)/t12-,13+,14-,15-,16+/m0/s1
InChIKeyJYJOXQACVRXQGJ-XFIYOXNOSA-N
XLogP1.19
TPSA94.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-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)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone (CID 40781675) is [(3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-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)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-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(Nc3ccc(Cl)cc3)S[C@@H]21)N1CCOCC1.
What is the InChIKey of [(3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone?
The InChIKey is JYJOXQACVRXQGJ-XFIYOXNOSA-N. The full InChI is InChI=1S/C18H22ClN3O4S/c19-10-1-3-11(4-2-10)20-18-21-14-15(24)13(23)9-12(16(14)27-18)17(25)22-5-7-26-8-6-22/h1-4,12-16,23-24H,5-9H2,(H,20,21)/t12-,13+,14-,15-,16+/m0/s1.
What are the key properties of [(3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone?
[(3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone has a molecular weight of 411.91 g/mol, XLogP of 1.19, 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)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 40781675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).