3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-(thiophene-2-carbonylamino)propanoic acid

C21H21Cl2N3O3S2 — CID 166727668

IUPAC3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-(thiophene-2-carbonylamino)propanoic acid
SMILESCC(C)Cc1sc(NCC(NC(=O)c2cccs2)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2N3O3S2/c1-11(2)8-17-18(12-5-6-13(22)14(23)9-12)26-21(31-17)24-10-15(20(28)29)25-19(27)16-4-3-7-30-16/h3-7,9,11,15H,8,10H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)
InChIKeyJHFHAFSVHULPFF-UHFFFAOYSA-N
MW498.46 g/mol
LogP5.67
Rot. Bonds9

About 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-(thiophene-2-carbonylamino)propanoic acid

3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-(thiophene-2-carbonylamino)propanoic acid (PubChem CID 166727668) has the molecular formula C21H21Cl2N3O3S2 and a molecular weight of 498.46 g/mol. Its IUPAC name is 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-(thiophene-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-(thiophene-2-carbonylamino)propanoic acid
PubChem CID166727668
Molecular FormulaC21H21Cl2N3O3S2
Molecular Weight498.46 g/mol
Exact Mass497.04
IUPAC Name3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-(thiophene-2-carbonylamino)propanoic acid
SMILESCC(C)Cc1sc(NCC(NC(=O)c2cccs2)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2N3O3S2/c1-11(2)8-17-18(12-5-6-13(22)14(23)9-12)26-21(31-17)24-10-15(20(28)29)25-19(27)16-4-3-7-30-16/h3-7,9,11,15H,8,10H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)
InChIKeyJHFHAFSVHULPFF-UHFFFAOYSA-N
XLogP5.67
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.46
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-(thiophene-2-carbonylamino)propanoic acid?
The IUPAC name of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-(thiophene-2-carbonylamino)propanoic acid (CID 166727668) is 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-(thiophene-2-carbonylamino)propanoic acid.
What is the SMILES notation for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-(thiophene-2-carbonylamino)propanoic acid?
The canonical SMILES for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-(thiophene-2-carbonylamino)propanoic acid is CC(C)Cc1sc(NCC(NC(=O)c2cccs2)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-(thiophene-2-carbonylamino)propanoic acid?
The InChIKey is JHFHAFSVHULPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O3S2/c1-11(2)8-17-18(12-5-6-13(22)14(23)9-12)26-21(31-17)24-10-15(20(28)29)25-19(27)16-4-3-7-30-16/h3-7,9,11,15H,8,10H2,1-2H3,(H,24,26)(H,25,27)(H,28,29).
What are the key properties of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-(thiophene-2-carbonylamino)propanoic acid?
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-(thiophene-2-carbonylamino)propanoic acid has a molecular weight of 498.46 g/mol, XLogP of 5.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-(thiophene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 166727668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).