(6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid

C20H16Cl2N2O2S — CID 58006957

IUPAC(6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
SMILESCC1=C(C(=O)O)SC2=N[C@@](C)(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N21
InChIInChI=1S/C20H16Cl2N2O2S/c1-11-16(18(25)26)27-19-23-20(2,13-5-9-15(22)10-6-13)17(24(11)19)12-3-7-14(21)8-4-12/h3-10,17H,1-2H3,(H,25,26)/t17?,20-/m0/s1
InChIKeyUUCLFOBJMUUGRH-OZBJMMHXSA-N
MW419.33 g/mol
LogP5.68
Rot. Bonds3

About (6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid

(6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid (PubChem CID 58006957) has the molecular formula C20H16Cl2N2O2S and a molecular weight of 419.33 g/mol. Its IUPAC name is (6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
PubChem CID58006957
Molecular FormulaC20H16Cl2N2O2S
Molecular Weight419.33 g/mol
Exact Mass418.03
IUPAC Name(6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
SMILESCC1=C(C(=O)O)SC2=N[C@@](C)(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N21
InChIInChI=1S/C20H16Cl2N2O2S/c1-11-16(18(25)26)27-19-23-20(2,13-5-9-15(22)10-6-13)17(24(11)19)12-3-7-14(21)8-4-12/h3-10,17H,1-2H3,(H,25,26)/t17?,20-/m0/s1
InChIKeyUUCLFOBJMUUGRH-OZBJMMHXSA-N
XLogP5.68
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.33
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,6S)-3-(1-bromoethyl)-5,6-bis(4-chlorophenyl)-6-methyl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 68805391
1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]ethanone
CID 68806087
(5R,6S)-5-(4-chlorophenyl)-6-(3,4-difluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 68804579
ethyl (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylate
CID 58007024
(5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 58006971
6-(3-amino-4-chlorophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 58007093
4-[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 58007132
(5R,6S)-5-(4-chlorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid;(5R,6S)-5-(4-chlorophenyl)-6-(6-chloro-3-pyridinyl)-N,N,6-trimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 160955270
[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 58007116
(5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-6-methyl-N-(1-methylpiperidin-4-yl)-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 58007339
5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid;[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[3-(dimethylamino)azetidin-1-yl]methanone;N,N-dimethylazetidin-3-amine
CID 157103690
1-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid
CID 67058309

Frequently Asked Questions

What is the IUPAC name of (6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
The IUPAC name of (6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid (CID 58006957) is (6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid.
What is the SMILES notation for (6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
The canonical SMILES for (6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid is CC1=C(C(=O)O)SC2=N[C@@](C)(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N21.
What is the InChIKey of (6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
The InChIKey is UUCLFOBJMUUGRH-OZBJMMHXSA-N. The full InChI is InChI=1S/C20H16Cl2N2O2S/c1-11-16(18(25)26)27-19-23-20(2,13-5-9-15(22)10-6-13)17(24(11)19)12-3-7-14(21)8-4-12/h3-10,17H,1-2H3,(H,25,26)/t17?,20-/m0/s1.
What are the key properties of (6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
(6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid has a molecular weight of 419.33 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid is sourced from PubChem (CID 58006957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).