2-[[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-4-yl)propanoic acid

C24H21Cl2N3O2S — CID 156849294

IUPAC2-[[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-4-yl)propanoic acid
SMILESO=C(O)C(CNc1nc(-c2ccc(Cl)c(Cl)c2)c(C2CC2)s1)Cc1cccc2[nH]ccc12
InChIInChI=1S/C24H21Cl2N3O2S/c25-18-7-6-15(11-19(18)26)21-22(13-4-5-13)32-24(29-21)28-12-16(23(30)31)10-14-2-1-3-20-17(14)8-9-27-20/h1-3,6-9,11,13,16,27H,4-5,10,12H2,(H,28,29)(H,30,31)
InChIKeyZSGOKQQACOIQOC-UHFFFAOYSA-N
MW486.42 g/mol
LogP6.83
Rot. Bonds8

About 2-[[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-4-yl)propanoic acid

2-[[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-4-yl)propanoic acid (PubChem CID 156849294) has the molecular formula C24H21Cl2N3O2S and a molecular weight of 486.42 g/mol. Its IUPAC name is 2-[[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-[[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-4-yl)propanoic acid
PubChem CID156849294
Molecular FormulaC24H21Cl2N3O2S
Molecular Weight486.42 g/mol
Exact Mass485.07
IUPAC Name2-[[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-4-yl)propanoic acid
SMILESO=C(O)C(CNc1nc(-c2ccc(Cl)c(Cl)c2)c(C2CC2)s1)Cc1cccc2[nH]ccc12
InChIInChI=1S/C24H21Cl2N3O2S/c25-18-7-6-15(11-19(18)26)21-22(13-4-5-13)32-24(29-21)28-12-16(23(30)31)10-14-2-1-3-20-17(14)8-9-27-20/h1-3,6-9,11,13,16,27H,4-5,10,12H2,(H,28,29)(H,30,31)
InChIKeyZSGOKQQACOIQOC-UHFFFAOYSA-N
XLogP6.83
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.42
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-4-yl)propanoic acid?
The IUPAC name of 2-[[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-4-yl)propanoic acid (CID 156849294) is 2-[[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-4-yl)propanoic acid.
What is the SMILES notation for 2-[[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-4-yl)propanoic acid?
The canonical SMILES for 2-[[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-4-yl)propanoic acid is O=C(O)C(CNc1nc(-c2ccc(Cl)c(Cl)c2)c(C2CC2)s1)Cc1cccc2[nH]ccc12.
What is the InChIKey of 2-[[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-4-yl)propanoic acid?
The InChIKey is ZSGOKQQACOIQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O2S/c25-18-7-6-15(11-19(18)26)21-22(13-4-5-13)32-24(29-21)28-12-16(23(30)31)10-14-2-1-3-20-17(14)8-9-27-20/h1-3,6-9,11,13,16,27H,4-5,10,12H2,(H,28,29)(H,30,31).
What are the key properties of 2-[[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-4-yl)propanoic acid?
2-[[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-4-yl)propanoic acid has a molecular weight of 486.42 g/mol, XLogP of 6.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-4-yl)propanoic acid is sourced from PubChem (CID 156849294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).