(2R)-4-(6-iodo-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

C18H23IN2O6S2 — CID 126649474

IUPAC(2R)-4-(6-iodo-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESC[C@@](CCn1c(=O)sc2cc(I)ccc21)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C18H23IN2O6S2/c1-18(29(2,24)25,16(22)20-27-15-5-3-4-10-26-15)8-9-21-13-7-6-12(19)11-14(13)28-17(21)23/h6-7,11,15H,3-5,8-10H2,1-2H3,(H,20,22)/t15?,18-/m1/s1
InChIKeyNBYGDBOFTGKPQZ-KPMSDPLLSA-N
MW554.43 g/mol
LogP2.44
Rot. Bonds7

About (2R)-4-(6-iodo-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

(2R)-4-(6-iodo-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (PubChem CID 126649474) has the molecular formula C18H23IN2O6S2 and a molecular weight of 554.43 g/mol. Its IUPAC name is (2R)-4-(6-iodo-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.

Molecular Properties

Compound Name(2R)-4-(6-iodo-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
PubChem CID126649474
Molecular FormulaC18H23IN2O6S2
Molecular Weight554.43 g/mol
Exact Mass554.00
IUPAC Name(2R)-4-(6-iodo-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESC[C@@](CCn1c(=O)sc2cc(I)ccc21)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C18H23IN2O6S2/c1-18(29(2,24)25,16(22)20-27-15-5-3-4-10-26-15)8-9-21-13-7-6-12(19)11-14(13)28-17(21)23/h6-7,11,15H,3-5,8-10H2,1-2H3,(H,20,22)/t15?,18-/m1/s1
InChIKeyNBYGDBOFTGKPQZ-KPMSDPLLSA-N
XLogP2.44
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(6-iodo-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The IUPAC name of (2R)-4-(6-iodo-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (CID 126649474) is (2R)-4-(6-iodo-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.
What is the SMILES notation for (2R)-4-(6-iodo-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The canonical SMILES for (2R)-4-(6-iodo-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is C[C@@](CCn1c(=O)sc2cc(I)ccc21)(C(=O)NOC1CCCCO1)S(C)(=O)=O.
What is the InChIKey of (2R)-4-(6-iodo-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The InChIKey is NBYGDBOFTGKPQZ-KPMSDPLLSA-N. The full InChI is InChI=1S/C18H23IN2O6S2/c1-18(29(2,24)25,16(22)20-27-15-5-3-4-10-26-15)8-9-21-13-7-6-12(19)11-14(13)28-17(21)23/h6-7,11,15H,3-5,8-10H2,1-2H3,(H,20,22)/t15?,18-/m1/s1.
What are the key properties of (2R)-4-(6-iodo-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
(2R)-4-(6-iodo-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide has a molecular weight of 554.43 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(6-iodo-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is sourced from PubChem (CID 126649474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).