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

C21H18ClN2S2+ — CID 8863582

IUPAC[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium
SMILESClc1ccccc1-c1nc(C[NH2+][C@@H](c2ccccc2)c2cccs2)cs1
InChIInChI=1S/C21H17ClN2S2/c22-18-10-5-4-9-17(18)21-24-16(14-26-21)13-23-20(19-11-6-12-25-19)15-7-2-1-3-8-15/h1-12,14,20,23H,13H2/p+1/t20-/m0/s1
InChIKeyVDKZQRRYZLVCFX-FQEVSTJZSA-O
MW397.98 g/mol
LogP5.38
Rot. Bonds6

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

[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium (PubChem CID 8863582) has the molecular formula C21H18ClN2S2+ and a molecular weight of 397.98 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium
PubChem CID8863582
Molecular FormulaC21H18ClN2S2+
Molecular Weight397.98 g/mol
Exact Mass397.06
IUPAC Name[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium
SMILESClc1ccccc1-c1nc(C[NH2+][C@@H](c2ccccc2)c2cccs2)cs1
InChIInChI=1S/C21H17ClN2S2/c22-18-10-5-4-9-17(18)21-24-16(14-26-21)13-23-20(19-11-6-12-25-19)15-7-2-1-3-8-15/h1-12,14,20,23H,13H2/p+1/t20-/m0/s1
InChIKeyVDKZQRRYZLVCFX-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-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051494
[(R)-phenyl(thiophen-2-yl)methyl]-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]azanium
CID 8866823
[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
N-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 60641063
[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8863492
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(2-phenylpropyl)acetamide
CID 43017112
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 9457086
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050893
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050445
2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid
CID 43237495
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8864576

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The IUPAC name of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium (CID 8863582) is [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium.
What is the SMILES notation for [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The canonical SMILES for [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium is Clc1ccccc1-c1nc(C[NH2+][C@@H](c2ccccc2)c2cccs2)cs1.
What is the InChIKey of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The InChIKey is VDKZQRRYZLVCFX-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H17ClN2S2/c22-18-10-5-4-9-17(18)21-24-16(14-26-21)13-23-20(19-11-6-12-25-19)15-7-2-1-3-8-15/h1-12,14,20,23H,13H2/p+1/t20-/m0/s1.
What are the key properties of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
[2-(2-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-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium is sourced from PubChem (CID 8863582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).