2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C21H21ClFN3O3S — CID 73147840

IUPAC2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESNC(=O)C1CC(O)C(O)C2C1S/C(=N\c1ccc(Cl)cc1)N2Cc1ccc(F)cc1
InChIInChI=1S/C21H21ClFN3O3S/c22-12-3-7-14(8-4-12)25-21-26(10-11-1-5-13(23)6-2-11)17-18(28)16(27)9-15(20(24)29)19(17)30-21/h1-8,15-19,27-28H,9-10H2,(H2,24,29)/b25-21-
InChIKeyNBWGAFSZNPLOBJ-DAFNUICNSA-N
MW449.94 g/mol
LogP2.68
Rot. Bonds4

About 2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 73147840) has the molecular formula C21H21ClFN3O3S and a molecular weight of 449.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID73147840
Molecular FormulaC21H21ClFN3O3S
Molecular Weight449.94 g/mol
Exact Mass449.10
IUPAC Name2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESNC(=O)C1CC(O)C(O)C2C1S/C(=N\c1ccc(Cl)cc1)N2Cc1ccc(F)cc1
InChIInChI=1S/C21H21ClFN3O3S/c22-12-3-7-14(8-4-12)25-21-26(10-11-1-5-13(23)6-2-11)17-18(28)16(27)9-15(20(24)29)19(17)30-21/h1-8,15-19,27-28H,9-10H2,(H2,24,29)/b25-21-
InChIKeyNBWGAFSZNPLOBJ-DAFNUICNSA-N
XLogP2.68
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 52.68
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 2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 73147840) is 2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is NC(=O)C1CC(O)C(O)C2C1S/C(=N\c1ccc(Cl)cc1)N2Cc1ccc(F)cc1.
What is the InChIKey of 2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is NBWGAFSZNPLOBJ-DAFNUICNSA-N. The full InChI is InChI=1S/C21H21ClFN3O3S/c22-12-3-7-14(8-4-12)25-21-26(10-11-1-5-13(23)6-2-11)17-18(28)16(27)9-15(20(24)29)19(17)30-21/h1-8,15-19,27-28H,9-10H2,(H2,24,29)/b25-21-.
What are the key properties of 2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 449.94 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 73147840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).