(3S,4S)-1-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid

C18H18ClN3O2S — CID 122120646

IUPAC(3S,4S)-1-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(Cc2c(-c3ccc(Cl)cc3)nc3sccn23)C[C@H]1C(=O)O
InChIInChI=1S/C18H18ClN3O2S/c1-11-8-21(9-14(11)17(23)24)10-15-16(12-2-4-13(19)5-3-12)20-18-22(15)6-7-25-18/h2-7,11,14H,8-10H2,1H3,(H,23,24)/t11-,14-/m1/s1
InChIKeyBFOFCMBVZYRKFY-BXUZGUMPSA-N
MW375.88 g/mol
LogP3.87
Rot. Bonds4

About (3S,4S)-1-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122120646) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is (3S,4S)-1-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122120646
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Name(3S,4S)-1-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(Cc2c(-c3ccc(Cl)cc3)nc3sccn23)C[C@H]1C(=O)O
InChIInChI=1S/C18H18ClN3O2S/c1-11-8-21(9-14(11)17(23)24)10-15-16(12-2-4-13(19)5-3-12)20-18-22(15)6-7-25-18/h2-7,11,14H,8-10H2,1H3,(H,23,24)/t11-,14-/m1/s1
InChIKeyBFOFCMBVZYRKFY-BXUZGUMPSA-N
XLogP3.87
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid (CID 122120646) is (3S,4S)-1-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(Cc2c(-c3ccc(Cl)cc3)nc3sccn23)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is BFOFCMBVZYRKFY-BXUZGUMPSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c1-11-8-21(9-14(11)17(23)24)10-15-16(12-2-4-13(19)5-3-12)20-18-22(15)6-7-25-18/h2-7,11,14H,8-10H2,1H3,(H,23,24)/t11-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 375.88 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122120646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).