dimethyl (2R)-2-[[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]butanedioate

C18H16ClN3O5S — CID 25287668

IUPACdimethyl (2R)-2-[[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]butanedioate
SMILESCOC(=O)C[C@@H](NC(=O)c1csc2nc(-c3ccccc3Cl)cn12)C(=O)OC
InChIInChI=1S/C18H16ClN3O5S/c1-26-15(23)7-12(17(25)27-2)20-16(24)14-9-28-18-21-13(8-22(14)18)10-5-3-4-6-11(10)19/h3-6,8-9,12H,7H2,1-2H3,(H,20,24)/t12-/m1/s1
InChIKeyLZHIRBNQTMAWFJ-GFCCVEGCSA-N
MW421.86 g/mol
LogP2.55
Rot. Bonds6

About dimethyl (2R)-2-[[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]butanedioate

dimethyl (2R)-2-[[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]butanedioate (PubChem CID 25287668) has the molecular formula C18H16ClN3O5S and a molecular weight of 421.86 g/mol. Its IUPAC name is dimethyl (2R)-2-[[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-[[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]butanedioate
PubChem CID25287668
Molecular FormulaC18H16ClN3O5S
Molecular Weight421.86 g/mol
Exact Mass421.05
IUPAC Namedimethyl (2R)-2-[[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]butanedioate
SMILESCOC(=O)C[C@@H](NC(=O)c1csc2nc(-c3ccccc3Cl)cn12)C(=O)OC
InChIInChI=1S/C18H16ClN3O5S/c1-26-15(23)7-12(17(25)27-2)20-16(24)14-9-28-18-21-13(8-22(14)18)10-5-3-4-6-11(10)19/h3-6,8-9,12H,7H2,1-2H3,(H,20,24)/t12-/m1/s1
InChIKeyLZHIRBNQTMAWFJ-GFCCVEGCSA-N
XLogP2.55
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-[[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]butanedioate?
The IUPAC name of dimethyl (2R)-2-[[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]butanedioate (CID 25287668) is dimethyl (2R)-2-[[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]butanedioate.
What is the SMILES notation for dimethyl (2R)-2-[[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]butanedioate?
The canonical SMILES for dimethyl (2R)-2-[[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]butanedioate is COC(=O)C[C@@H](NC(=O)c1csc2nc(-c3ccccc3Cl)cn12)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-[[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]butanedioate?
The InChIKey is LZHIRBNQTMAWFJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H16ClN3O5S/c1-26-15(23)7-12(17(25)27-2)20-16(24)14-9-28-18-21-13(8-22(14)18)10-5-3-4-6-11(10)19/h3-6,8-9,12H,7H2,1-2H3,(H,20,24)/t12-/m1/s1.
What are the key properties of dimethyl (2R)-2-[[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]butanedioate?
dimethyl (2R)-2-[[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]butanedioate has a molecular weight of 421.86 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]butanedioate is sourced from PubChem (CID 25287668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).