(2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-2-iodopropanamide

C16H19IN2O4S — CID 163782427

IUPAC(2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-2-iodopropanamide
SMILESCC(C)(C)N1C(=O)C=C(c2ccc(C[C@H](I)C(N)=O)cc2)S1(=O)=O
InChIInChI=1S/C16H19IN2O4S/c1-16(2,3)19-14(20)9-13(24(19,22)23)11-6-4-10(5-7-11)8-12(17)15(18)21/h4-7,9,12H,8H2,1-3H3,(H2,18,21)/t12-/m0/s1
InChIKeyMPRSQCYWVLTRKN-LBPRGKRZSA-N
MW462.31 g/mol
LogP1.83
Rot. Bonds4

About (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-2-iodopropanamide

(2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-2-iodopropanamide (PubChem CID 163782427) has the molecular formula C16H19IN2O4S and a molecular weight of 462.31 g/mol. Its IUPAC name is (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-2-iodopropanamide.

Molecular Properties

Compound Name(2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-2-iodopropanamide
PubChem CID163782427
Molecular FormulaC16H19IN2O4S
Molecular Weight462.31 g/mol
Exact Mass462.01
IUPAC Name(2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-2-iodopropanamide
SMILESCC(C)(C)N1C(=O)C=C(c2ccc(C[C@H](I)C(N)=O)cc2)S1(=O)=O
InChIInChI=1S/C16H19IN2O4S/c1-16(2,3)19-14(20)9-13(24(19,22)23)11-6-4-10(5-7-11)8-12(17)15(18)21/h4-7,9,12H,8H2,1-3H3,(H2,18,21)/t12-/m0/s1
InChIKeyMPRSQCYWVLTRKN-LBPRGKRZSA-N
XLogP1.83
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.31
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-amino-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11664366
(2R)-3-(4-chlorophenyl)-2-iodopropanamide
CID 138478190
methyl (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)-3-chlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11605762
2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]acetamide
CID 67243297
3-(4-tert-butylphenyl)-2-hydroxypropanamide
CID 69343223
(2R)-2-iodo-3-phenylpropanoic acid
CID 98007642
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
2-amino-3-(4-methylphenyl)propanamide
CID 18981163
(2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide
CID 58746618
(2R)-2-[(4-phenylphenyl)methyl]butanediamide
CID 154379119
(2S)-2-amino-3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid
CID 172529904
3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 58746752

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-2-iodopropanamide?
The IUPAC name of (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-2-iodopropanamide (CID 163782427) is (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-2-iodopropanamide.
What is the SMILES notation for (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-2-iodopropanamide?
The canonical SMILES for (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-2-iodopropanamide is CC(C)(C)N1C(=O)C=C(c2ccc(C[C@H](I)C(N)=O)cc2)S1(=O)=O.
What is the InChIKey of (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-2-iodopropanamide?
The InChIKey is MPRSQCYWVLTRKN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19IN2O4S/c1-16(2,3)19-14(20)9-13(24(19,22)23)11-6-4-10(5-7-11)8-12(17)15(18)21/h4-7,9,12H,8H2,1-3H3,(H2,18,21)/t12-/m0/s1.
What are the key properties of (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-2-iodopropanamide?
(2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-2-iodopropanamide has a molecular weight of 462.31 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-2-iodopropanamide is sourced from PubChem (CID 163782427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).