2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-formyl-1,3-thiazol-2-yl]amino]propanoic acid;methane

C21H20Cl2N2O3S — CID 156849851

IUPAC2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-formyl-1,3-thiazol-2-yl]amino]propanoic acid;methane
SMILESC.O=Cc1sc(NCC(Cc2ccccc2)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16Cl2N2O3S.CH4/c21-15-7-6-13(9-16(15)22)18-17(11-25)28-20(24-18)23-10-14(19(26)27)8-12-4-2-1-3-5-12;/h1-7,9,11,14H,8,10H2,(H,23,24)(H,26,27);1H4
InChIKeyNBENCCHXULKKCZ-UHFFFAOYSA-N
MW451.38 g/mol
LogP5.92
Rot. Bonds8

About 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-formyl-1,3-thiazol-2-yl]amino]propanoic acid;methane

2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-formyl-1,3-thiazol-2-yl]amino]propanoic acid;methane (PubChem CID 156849851) has the molecular formula C21H20Cl2N2O3S and a molecular weight of 451.38 g/mol. Its IUPAC name is 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-formyl-1,3-thiazol-2-yl]amino]propanoic acid;methane.

Molecular Properties

Compound Name2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-formyl-1,3-thiazol-2-yl]amino]propanoic acid;methane
PubChem CID156849851
Molecular FormulaC21H20Cl2N2O3S
Molecular Weight451.38 g/mol
Exact Mass450.06
IUPAC Name2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-formyl-1,3-thiazol-2-yl]amino]propanoic acid;methane
SMILESC.O=Cc1sc(NCC(Cc2ccccc2)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16Cl2N2O3S.CH4/c21-15-7-6-13(9-16(15)22)18-17(11-25)28-20(24-18)23-10-14(19(26)27)8-12-4-2-1-3-5-12;/h1-7,9,11,14H,8,10H2,(H,23,24)(H,26,27);1H4
InChIKeyNBENCCHXULKKCZ-UHFFFAOYSA-N
XLogP5.92
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.38
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

lithium;2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoic acid;methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoate;hydroxide
CID 167660812
lithium;2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfonyl-1,3-thiazol-2-yl]amino]propanoic acid;methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfonyl-1,3-thiazol-2-yl]amino]propanoate;hydroxide
CID 167641023
methyl 2-benzyl-3-[[5-bromo-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate
CID 156848941
methyl 2-benzyl-3-[[5-bromo-4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]propanoate
CID 156848966
methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate
CID 156849633
3-benzyl-4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 75181330
methyl 2-[[[5-bromo-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(4-methylphenyl)propanoate
CID 156849265
lithium;tert-butyl 7-[2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-methoxy-3-oxopropyl]indole-1-carboxylate;2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]propanoic acid;hydroxide
CID 167598818
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-(thiophene-2-carbonylamino)propanoic acid
CID 166727668
5-benzyl-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
CID 156849750
tert-butyl 2-[[[4-(4-chloro-3-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[3-(dimethylcarbamoyl)phenyl]propanoate
CID 166727599
(2R)-2-benzyl-3-(methylamino)propanoic acid;hydrochloride
CID 170899624

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-formyl-1,3-thiazol-2-yl]amino]propanoic acid;methane?
The IUPAC name of 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-formyl-1,3-thiazol-2-yl]amino]propanoic acid;methane (CID 156849851) is 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-formyl-1,3-thiazol-2-yl]amino]propanoic acid;methane.
What is the SMILES notation for 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-formyl-1,3-thiazol-2-yl]amino]propanoic acid;methane?
The canonical SMILES for 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-formyl-1,3-thiazol-2-yl]amino]propanoic acid;methane is C.O=Cc1sc(NCC(Cc2ccccc2)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-formyl-1,3-thiazol-2-yl]amino]propanoic acid;methane?
The InChIKey is NBENCCHXULKKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3S.CH4/c21-15-7-6-13(9-16(15)22)18-17(11-25)28-20(24-18)23-10-14(19(26)27)8-12-4-2-1-3-5-12;/h1-7,9,11,14H,8,10H2,(H,23,24)(H,26,27);1H4.
What are the key properties of 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-formyl-1,3-thiazol-2-yl]amino]propanoic acid;methane?
2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-formyl-1,3-thiazol-2-yl]amino]propanoic acid;methane has a molecular weight of 451.38 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-formyl-1,3-thiazol-2-yl]amino]propanoic acid;methane is sourced from PubChem (CID 156849851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).