methyl 2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]-4-methylsulfanylbutanoate

C18H18ClN3O3S2 — CID 45193501

IUPACmethyl 2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1csc2nc(-c3ccc(Cl)cc3)cn12
InChIInChI=1S/C18H18ClN3O3S2/c1-25-17(24)13(7-8-26-2)20-16(23)15-10-27-18-21-14(9-22(15)18)11-3-5-12(19)6-4-11/h3-6,9-10,13H,7-8H2,1-2H3,(H,20,23)
InChIKeyVQTTZDIKRCSNGO-UHFFFAOYSA-N
MW423.95 g/mol
LogP3.74
Rot. Bonds7

About methyl 2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 45193501) has the molecular formula C18H18ClN3O3S2 and a molecular weight of 423.95 g/mol. Its IUPAC name is methyl 2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID45193501
Molecular FormulaC18H18ClN3O3S2
Molecular Weight423.95 g/mol
Exact Mass423.05
IUPAC Namemethyl 2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1csc2nc(-c3ccc(Cl)cc3)cn12
InChIInChI=1S/C18H18ClN3O3S2/c1-25-17(24)13(7-8-26-2)20-16(23)15-10-27-18-21-14(9-22(15)18)11-3-5-12(19)6-4-11/h3-6,9-10,13H,7-8H2,1-2H3,(H,20,23)
InChIKeyVQTTZDIKRCSNGO-UHFFFAOYSA-N
XLogP3.74
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl 2-[[6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]-4-methylsulfanylbutanoate
CID 45184945
6-(4-chlorophenyl)-N-[(2S)-1-methoxybutan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 42290409
methyl (2S)-2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]-3-phenylpropanoate
CID 42457098
dimethyl (2R)-2-[[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]butanedioate
CID 25287668
6-(4-chlorophenyl)-N-(2-methoxy-2-methylpropyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 26401845
N-(4-chlorophenyl)-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 42271771
6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 25219646
methyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-4-methylsulfanylbutanoate
CID 56952202
6-(4-chlorophenyl)-N-[(1-hydroxycyclohexyl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 42520390
N-(5-chloro-2-methylphenyl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 42270583
6-phenyl-N-[(1R)-1-phenylethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 42271579
N-butan-2-yl-6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 45217078

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]-4-methylsulfanylbutanoate (CID 45193501) is methyl 2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)c1csc2nc(-c3ccc(Cl)cc3)cn12.
What is the InChIKey of methyl 2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is VQTTZDIKRCSNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S2/c1-25-17(24)13(7-8-26-2)20-16(23)15-10-27-18-21-14(9-22(15)18)11-3-5-12(19)6-4-11/h3-6,9-10,13H,7-8H2,1-2H3,(H,20,23).
What are the key properties of methyl 2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 423.95 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 45193501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).