iodo 4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate

C10H11IN2O3S — CID 163733946

IUPACiodo 4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
SMILESC[C@H]1CCCN1C(=O)c1csc(C(=O)OI)n1
InChIInChI=1S/C10H11IN2O3S/c1-6-3-2-4-13(6)9(14)7-5-17-8(12-7)10(15)16-11/h5-6H,2-4H2,1H3/t6-/m0/s1
InChIKeyLBZPSAUEMGEHMO-LURJTMIESA-N
MW366.18 g/mol
LogP2.27
Rot. Bonds2

About iodo 4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate

iodo 4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate (PubChem CID 163733946) has the molecular formula C10H11IN2O3S and a molecular weight of 366.18 g/mol. Its IUPAC name is iodo 4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameiodo 4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
PubChem CID163733946
Molecular FormulaC10H11IN2O3S
Molecular Weight366.18 g/mol
Exact Mass365.95
IUPAC Nameiodo 4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
SMILESC[C@H]1CCCN1C(=O)c1csc(C(=O)OI)n1
InChIInChI=1S/C10H11IN2O3S/c1-6-3-2-4-13(6)9(14)7-5-17-8(12-7)10(15)16-11/h5-6H,2-4H2,1H3/t6-/m0/s1
InChIKeyLBZPSAUEMGEHMO-LURJTMIESA-N
XLogP2.27
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
CID 141489183
[2-[1-[(2-hydroxy-2-methylpropyl)amino]ethenyl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
CID 163929670
carbon dioxide;N-(2,2-dimethylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
CID 159765137
[2-(aminomethyl)-1,3-thiazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 66376624
[2-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone
CID 174945292
(2-methylpiperidin-1-yl)-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone
CID 3875834
ethyl 4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 116697871
[2-(2,3-dichlorophenyl)-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone
CID 58924813
[2-(2-methylphenyl)-1,3-thiazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 58924876
[2-(1-aminobutyl)-1,3-thiazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 3713443
methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylate
CID 43623809
2-(2,5-dimethylpiperidine-1-carbonyl)-1,3-thiazole-4-carboxylic acid
CID 116697235

Frequently Asked Questions

What is the IUPAC name of iodo 4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of iodo 4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate (CID 163733946) is iodo 4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for iodo 4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for iodo 4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate is C[C@H]1CCCN1C(=O)c1csc(C(=O)OI)n1.
What is the InChIKey of iodo 4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The InChIKey is LBZPSAUEMGEHMO-LURJTMIESA-N. The full InChI is InChI=1S/C10H11IN2O3S/c1-6-3-2-4-13(6)9(14)7-5-17-8(12-7)10(15)16-11/h5-6H,2-4H2,1H3/t6-/m0/s1.
What are the key properties of iodo 4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
iodo 4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate has a molecular weight of 366.18 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 163733946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).