2-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]-methylamino]acetic acid

C23H21Cl2N3O3S — CID 11504113

IUPAC2-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]-methylamino]acetic acid
SMILESC=CCN(Cc1ccc(C(=O)N(C)CC(=O)O)cc1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C23H21Cl2N3O3S/c1-3-10-28(23-26-20(14-32-23)17-8-9-18(24)19(25)11-17)12-15-4-6-16(7-5-15)22(31)27(2)13-21(29)30/h3-9,11,14H,1,10,12-13H2,2H3,(H,29,30)
InChIKeyXIEAVUCGYLGZAG-UHFFFAOYSA-N
MW490.41 g/mol
LogP5.47
Rot. Bonds9

About 2-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]-methylamino]acetic acid

2-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]-methylamino]acetic acid (PubChem CID 11504113) has the molecular formula C23H21Cl2N3O3S and a molecular weight of 490.41 g/mol. Its IUPAC name is 2-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]-methylamino]acetic acid
PubChem CID11504113
Molecular FormulaC23H21Cl2N3O3S
Molecular Weight490.41 g/mol
Exact Mass489.07
IUPAC Name2-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]-methylamino]acetic acid
SMILESC=CCN(Cc1ccc(C(=O)N(C)CC(=O)O)cc1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C23H21Cl2N3O3S/c1-3-10-28(23-26-20(14-32-23)17-8-9-18(24)19(25)11-17)12-15-4-6-16(7-5-15)22(31)27(2)13-21(29)30/h3-9,11,14H,1,10,12-13H2,2H3,(H,29,30)
InChIKeyXIEAVUCGYLGZAG-UHFFFAOYSA-N
XLogP5.47
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.41
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]-methylamino]acetic acid (CID 11504113) is 2-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]-methylamino]acetic acid is C=CCN(Cc1ccc(C(=O)N(C)CC(=O)O)cc1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of 2-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]-methylamino]acetic acid?
The InChIKey is XIEAVUCGYLGZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O3S/c1-3-10-28(23-26-20(14-32-23)17-8-9-18(24)19(25)11-17)12-15-4-6-16(7-5-15)22(31)27(2)13-21(29)30/h3-9,11,14H,1,10,12-13H2,2H3,(H,29,30).
What are the key properties of 2-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]-methylamino]acetic acid?
2-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]-methylamino]acetic acid has a molecular weight of 490.41 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]-methylamino]acetic acid is sourced from PubChem (CID 11504113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).