2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[4-(pentafluoro-λ6-sulfanyl)phenyl]methanamine

C31H31F10N5O3S4 — CID 158107208

IUPAC2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[4-(pentafluoro-λ6-sulfanyl)phenyl]methanamine
SMILESCc1cn2c(C(=O)CCc3ccc(S(F)(F)(F)(F)F)cc3)c(C)nc2s1.Cc1cn2c(C(=O)O)c(C)nc2s1.NCc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C16H15F5N2OS2.C8H8N2O2S.C7H8F5NS/c1-10-9-23-15(11(2)22-16(23)25-10)14(24)8-5-12-3-6-13(7-4-12)26(17,18,19,20)21;1-4-3-10-6(7(11)12)5(2)9-8(10)13-4;8-14(9,10,11,12)7-3-1-6(5-13)2-4-7/h3-4,6-7,9H,5,8H2,1-2H3;3H,1-2H3,(H,11,12);1-4H,5,13H2
InChIKeyFPZGUWYGEIXCOU-UHFFFAOYSA-N
MW839.87 g/mol
LogP12.00
Rot. Bonds8

About 2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[4-(pentafluoro-λ6-sulfanyl)phenyl]methanamine

2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[4-(pentafluoro-λ6-sulfanyl)phenyl]methanamine (PubChem CID 158107208) has the molecular formula C31H31F10N5O3S4 and a molecular weight of 839.87 g/mol. Its IUPAC name is 2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[4-(pentafluoro-λ6-sulfanyl)phenyl]methanamine.

Molecular Properties

Compound Name2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[4-(pentafluoro-λ6-sulfanyl)phenyl]methanamine
PubChem CID158107208
Molecular FormulaC31H31F10N5O3S4
Molecular Weight839.87 g/mol
Exact Mass839.12
IUPAC Name2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[4-(pentafluoro-λ6-sulfanyl)phenyl]methanamine
SMILESCc1cn2c(C(=O)CCc3ccc(S(F)(F)(F)(F)F)cc3)c(C)nc2s1.Cc1cn2c(C(=O)O)c(C)nc2s1.NCc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C16H15F5N2OS2.C8H8N2O2S.C7H8F5NS/c1-10-9-23-15(11(2)22-16(23)25-10)14(24)8-5-12-3-6-13(7-4-12)26(17,18,19,20)21;1-4-3-10-6(7(11)12)5(2)9-8(10)13-4;8-14(9,10,11,12)7-3-1-6(5-13)2-4-7/h3-4,6-7,9H,5,8H2,1-2H3;3H,1-2H3,(H,11,12);1-4H,5,13H2
InChIKeyFPZGUWYGEIXCOU-UHFFFAOYSA-N
XLogP12.00
TPSA114.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.87
LogP ≤ 512.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[4-(pentafluoro-λ6-sulfanyl)phenyl]methanamine with MolForge

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Related Compounds

N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-(4-ethylphenyl)-N-methylpropanamide
CID 112804827
4-[2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]ethyl]phenol
CID 61238024
1-[4-(aminomethyl)phenyl]-3-phenylpropan-1-one
CID 116548233
N-[[3-(4-fluorophenoxy)phenyl]methyl]-2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 118264350
1-(7-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)-3-(4-phenylphenyl)propan-1-one
CID 162083240
2-(4-chlorophenyl)-N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine
CID 43625798
(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methanesulfonamide
CID 115000036
2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]-1-phenylethanol
CID 43625895
N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,5-dimethylpyrrol-1-amine
CID 79101097
N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(3-methylphenyl)methanamine
CID 43625818
6-amino-2,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46377636
N-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 118264362

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[4-(pentafluoro-λ6-sulfanyl)phenyl]methanamine?
The IUPAC name of 2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[4-(pentafluoro-λ6-sulfanyl)phenyl]methanamine (CID 158107208) is 2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[4-(pentafluoro-λ6-sulfanyl)phenyl]methanamine.
What is the SMILES notation for 2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[4-(pentafluoro-λ6-sulfanyl)phenyl]methanamine?
The canonical SMILES for 2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[4-(pentafluoro-λ6-sulfanyl)phenyl]methanamine is Cc1cn2c(C(=O)CCc3ccc(S(F)(F)(F)(F)F)cc3)c(C)nc2s1.Cc1cn2c(C(=O)O)c(C)nc2s1.NCc1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of 2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[4-(pentafluoro-λ6-sulfanyl)phenyl]methanamine?
The InChIKey is FPZGUWYGEIXCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F5N2OS2.C8H8N2O2S.C7H8F5NS/c1-10-9-23-15(11(2)22-16(23)25-10)14(24)8-5-12-3-6-13(7-4-12)26(17,18,19,20)21;1-4-3-10-6(7(11)12)5(2)9-8(10)13-4;8-14(9,10,11,12)7-3-1-6(5-13)2-4-7/h3-4,6-7,9H,5,8H2,1-2H3;3H,1-2H3,(H,11,12);1-4H,5,13H2.
What are the key properties of 2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[4-(pentafluoro-λ6-sulfanyl)phenyl]methanamine?
2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[4-(pentafluoro-λ6-sulfanyl)phenyl]methanamine has a molecular weight of 839.87 g/mol, XLogP of 12.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid;1-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one;[4-(pentafluoro-λ6-sulfanyl)phenyl]methanamine is sourced from PubChem (CID 158107208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).