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

C21H18ClN2S2+ — CID 9051494

IUPAC[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium
SMILESClc1ccc(-c2nc(C[NH2+][C@@H](c3ccccc3)c3cccs3)cs2)cc1
InChIInChI=1S/C21H17ClN2S2/c22-17-10-8-16(9-11-17)21-24-18(14-26-21)13-23-20(19-7-4-12-25-19)15-5-2-1-3-6-15/h1-12,14,20,23H,13H2/p+1/t20-/m0/s1
InChIKeyBMQNLZQDLAPRHD-FQEVSTJZSA-O
MW397.98 g/mol
LogP5.38
Rot. Bonds6

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

[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium (PubChem CID 9051494) has the molecular formula C21H18ClN2S2+ and a molecular weight of 397.98 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium
PubChem CID9051494
Molecular FormulaC21H18ClN2S2+
Molecular Weight397.98 g/mol
Exact Mass397.06
IUPAC Name[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium
SMILESClc1ccc(-c2nc(C[NH2+][C@@H](c3ccccc3)c3cccs3)cs2)cc1
InChIInChI=1S/C21H17ClN2S2/c22-17-10-8-16(9-11-17)21-24-18(14-26-21)13-23-20(19-7-4-12-25-19)15-5-2-1-3-6-15/h1-12,14,20,23H,13H2/p+1/t20-/m0/s1
InChIKeyBMQNLZQDLAPRHD-FQEVSTJZSA-O
XLogP5.38
TPSA29.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.98
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8863848
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium
CID 8867233
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8863582
[(R)-phenyl(thiophen-2-yl)methyl]-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]azanium
CID 8866823
[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8863492
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868523
2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]acetamide
CID 57033754
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 9263800
4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 2095697
4-ethyl-2-phenyl-1,3-thiazole
CID 5324799
N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-2-phenylethanesulfonamide
CID 7216713
[4-(phenylcarbamoyl)phenyl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051564

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The IUPAC name of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium (CID 9051494) is [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium.
What is the SMILES notation for [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The canonical SMILES for [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium is Clc1ccc(-c2nc(C[NH2+][C@@H](c3ccccc3)c3cccs3)cs2)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The InChIKey is BMQNLZQDLAPRHD-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H17ClN2S2/c22-17-10-8-16(9-11-17)21-24-18(14-26-21)13-23-20(19-7-4-12-25-19)15-5-2-1-3-6-15/h1-12,14,20,23H,13H2/p+1/t20-/m0/s1.
What are the key properties of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium has a molecular weight of 397.98 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium is sourced from PubChem (CID 9051494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).