imidazo[2,1-b][1,3]thiazol-6-ylmethyl 2-amino-3-chlorobenzoate

C13H10ClN3O2S — CID 79726580

IUPACimidazo[2,1-b][1,3]thiazol-6-ylmethyl 2-amino-3-chlorobenzoate
SMILESNc1c(Cl)cccc1C(=O)OCc1cn2ccsc2n1
InChIInChI=1S/C13H10ClN3O2S/c14-10-3-1-2-9(11(10)15)12(18)19-7-8-6-17-4-5-20-13(17)16-8/h1-6H,7,15H2
InChIKeyBPHHMOXMECNUCE-UHFFFAOYSA-N
MW307.76 g/mol
LogP2.99
Rot. Bonds3

About imidazo[2,1-b][1,3]thiazol-6-ylmethyl 2-amino-3-chlorobenzoate

imidazo[2,1-b][1,3]thiazol-6-ylmethyl 2-amino-3-chlorobenzoate (PubChem CID 79726580) has the molecular formula C13H10ClN3O2S and a molecular weight of 307.76 g/mol. Its IUPAC name is imidazo[2,1-b][1,3]thiazol-6-ylmethyl 2-amino-3-chlorobenzoate.

Molecular Properties

Compound Nameimidazo[2,1-b][1,3]thiazol-6-ylmethyl 2-amino-3-chlorobenzoate
PubChem CID79726580
Molecular FormulaC13H10ClN3O2S
Molecular Weight307.76 g/mol
Exact Mass307.02
IUPAC Nameimidazo[2,1-b][1,3]thiazol-6-ylmethyl 2-amino-3-chlorobenzoate
SMILESNc1c(Cl)cccc1C(=O)OCc1cn2ccsc2n1
InChIInChI=1S/C13H10ClN3O2S/c14-10-3-1-2-9(11(10)15)12(18)19-7-8-6-17-4-5-20-13(17)16-8/h1-6H,7,15H2
InChIKeyBPHHMOXMECNUCE-UHFFFAOYSA-N
XLogP2.99
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzenecarbothioamide
CID 115331871
2-chloro-6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzaldehyde
CID 113288865
3-chloro-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzaldehyde
CID 112611429
1-(4-amino-3,5-dichlorophenyl)-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
CID 116609986
2-chloro-N'-hydroxy-6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzenecarboximidamide
CID 115331982
imidazo[2,1-b][1,3]thiazol-6-ylmethyl 4-amino-5-methylthiophene-2-carboxylate
CID 115334073
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate
CID 18102747
imidazo[2,1-b][1,3]thiazol-6-ylmethyl 4-amino-3-methoxybenzoate
CID 104784225
3,5-dichloro-4-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)aniline
CID 115331203
3-bromo-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzoic acid
CID 115331937
(2-chlorophenyl)methyl 2-amino-3-chlorobenzoate
CID 115279797
6-[(3-chlorophenoxy)methyl]imidazo[2,1-b][1,3]thiazole
CID 115334810

Frequently Asked Questions

What is the IUPAC name of imidazo[2,1-b][1,3]thiazol-6-ylmethyl 2-amino-3-chlorobenzoate?
The IUPAC name of imidazo[2,1-b][1,3]thiazol-6-ylmethyl 2-amino-3-chlorobenzoate (CID 79726580) is imidazo[2,1-b][1,3]thiazol-6-ylmethyl 2-amino-3-chlorobenzoate.
What is the SMILES notation for imidazo[2,1-b][1,3]thiazol-6-ylmethyl 2-amino-3-chlorobenzoate?
The canonical SMILES for imidazo[2,1-b][1,3]thiazol-6-ylmethyl 2-amino-3-chlorobenzoate is Nc1c(Cl)cccc1C(=O)OCc1cn2ccsc2n1.
What is the InChIKey of imidazo[2,1-b][1,3]thiazol-6-ylmethyl 2-amino-3-chlorobenzoate?
The InChIKey is BPHHMOXMECNUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2S/c14-10-3-1-2-9(11(10)15)12(18)19-7-8-6-17-4-5-20-13(17)16-8/h1-6H,7,15H2.
What are the key properties of imidazo[2,1-b][1,3]thiazol-6-ylmethyl 2-amino-3-chlorobenzoate?
imidazo[2,1-b][1,3]thiazol-6-ylmethyl 2-amino-3-chlorobenzoate has a molecular weight of 307.76 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for imidazo[2,1-b][1,3]thiazol-6-ylmethyl 2-amino-3-chlorobenzoate is sourced from PubChem (CID 79726580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).