[(1S)-1-(2-chlorophenyl)ethyl]-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]azanium

C20H22ClN2O2S+ — CID 9306542

IUPAC[(1S)-1-(2-chlorophenyl)ethyl]-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]azanium
SMILESCOc1ccc(-c2nc(C[NH2+][C@@H](C)c3ccccc3Cl)cs2)cc1OC
InChIInChI=1S/C20H21ClN2O2S/c1-13(16-6-4-5-7-17(16)21)22-11-15-12-26-20(23-15)14-8-9-18(24-2)19(10-14)25-3/h4-10,12-13,22H,11H2,1-3H3/p+1/t13-/m0/s1
InChIKeyPYDKKNVLEVQHII-ZDUSSCGKSA-O
MW389.93 g/mol
LogP4.31
Rot. Bonds7

About [(1S)-1-(2-chlorophenyl)ethyl]-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]azanium

[(1S)-1-(2-chlorophenyl)ethyl]-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]azanium (PubChem CID 9306542) has the molecular formula C20H22ClN2O2S+ and a molecular weight of 389.93 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)ethyl]-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)ethyl]-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]azanium
PubChem CID9306542
Molecular FormulaC20H22ClN2O2S+
Molecular Weight389.93 g/mol
Exact Mass389.11
IUPAC Name[(1S)-1-(2-chlorophenyl)ethyl]-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]azanium
SMILESCOc1ccc(-c2nc(C[NH2+][C@@H](C)c3ccccc3Cl)cs2)cc1OC
InChIInChI=1S/C20H21ClN2O2S/c1-13(16-6-4-5-7-17(16)21)22-11-15-12-26-20(23-15)14-8-9-18(24-2)19(10-14)25-3/h4-10,12-13,22H,11H2,1-3H3/p+1/t13-/m0/s1
InChIKeyPYDKKNVLEVQHII-ZDUSSCGKSA-O
XLogP4.31
TPSA47.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-(2-chlorophenyl)ethyl]-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]azanium with MolForge

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Related Compounds

[(1S)-1-(2-chlorophenyl)ethyl]-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]azanium
CID 8598527
N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 60640937
2-(3,4-dimethoxyphenyl)-4-propyl-1,3-thiazole
CID 112692422
(1S)-1-(3-chlorophenyl)-N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 9307623
2-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]acetic acid
CID 4874786
2-(3,4-dimethoxyphenyl)-4-phenyl-1,3-thiazole
CID 1147052
2-(3,4-dimethoxyphenyl)-4-propan-2-yl-1,3-thiazole
CID 112690133
[2-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,3-thiazol-4-yl]methanethiol
CID 82515904
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,5-difluorobenzoate
CID 16528229
4-[(2,4-dichlorophenyl)methylsulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
CID 47093603
N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 112797223
4-ethyl-2-(4-fluoro-3-methoxyphenyl)-1,3-thiazole
CID 107923260

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl]-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]azanium?
The IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl]-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]azanium (CID 9306542) is [(1S)-1-(2-chlorophenyl)ethyl]-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]azanium.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)ethyl]-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]azanium?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)ethyl]-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]azanium is COc1ccc(-c2nc(C[NH2+][C@@H](C)c3ccccc3Cl)cs2)cc1OC.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)ethyl]-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]azanium?
The InChIKey is PYDKKNVLEVQHII-ZDUSSCGKSA-O. The full InChI is InChI=1S/C20H21ClN2O2S/c1-13(16-6-4-5-7-17(16)21)22-11-15-12-26-20(23-15)14-8-9-18(24-2)19(10-14)25-3/h4-10,12-13,22H,11H2,1-3H3/p+1/t13-/m0/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)ethyl]-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]azanium?
[(1S)-1-(2-chlorophenyl)ethyl]-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]azanium has a molecular weight of 389.93 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)ethyl]-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]azanium is sourced from PubChem (CID 9306542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).