(3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(2-methylpropylimino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C19H26FN3O3S — CID 11941182

IUPAC(3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(2-methylpropylimino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCC(C)C/N=C1\S[C@H]2[C@H]([C@@H](O)[C@H](O)C[C@@H]2C(N)=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C19H26FN3O3S/c1-10(2)8-22-19-23(9-11-3-5-12(20)6-4-11)15-16(25)14(24)7-13(18(21)26)17(15)27-19/h3-6,10,13-17,24-25H,7-9H2,1-2H3,(H2,21,26)/b22-19-/t13-,14+,15-,16-,17+/m0/s1
InChIKeyDCFJGCSDOAZNEQ-RGZUMSHDSA-N
MW395.50 g/mol
LogP1.35
Rot. Bonds5

About (3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(2-methylpropylimino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

(3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(2-methylpropylimino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 11941182) has the molecular formula C19H26FN3O3S and a molecular weight of 395.50 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(2-methylpropylimino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(2-methylpropylimino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID11941182
Molecular FormulaC19H26FN3O3S
Molecular Weight395.50 g/mol
Exact Mass395.17
IUPAC Name(3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(2-methylpropylimino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCC(C)C/N=C1\S[C@H]2[C@H]([C@@H](O)[C@H](O)C[C@@H]2C(N)=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C19H26FN3O3S/c1-10(2)8-22-19-23(9-11-3-5-12(20)6-4-11)15-16(25)14(24)7-13(18(21)26)17(15)27-19/h3-6,10,13-17,24-25H,7-9H2,1-2H3,(H2,21,26)/b22-19-/t13-,14+,15-,16-,17+/m0/s1
InChIKeyDCFJGCSDOAZNEQ-RGZUMSHDSA-N
XLogP1.35
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(2-methylpropylimino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(2-methylpropylimino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 11941182) is (3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(2-methylpropylimino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(2-methylpropylimino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(2-methylpropylimino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is CC(C)C/N=C1\S[C@H]2[C@H]([C@@H](O)[C@H](O)C[C@@H]2C(N)=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(2-methylpropylimino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is DCFJGCSDOAZNEQ-RGZUMSHDSA-N. The full InChI is InChI=1S/C19H26FN3O3S/c1-10(2)8-22-19-23(9-11-3-5-12(20)6-4-11)15-16(25)14(24)7-13(18(21)26)17(15)27-19/h3-6,10,13-17,24-25H,7-9H2,1-2H3,(H2,21,26)/b22-19-/t13-,14+,15-,16-,17+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(2-methylpropylimino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(2-methylpropylimino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 395.50 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(2-methylpropylimino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 11941182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).