3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]prop-2-ynoic acid

C20H11Cl2NO3S — CID 59160805

IUPAC3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]prop-2-ynoic acid
SMILESO=C(O)C#Cc1ccc(C(=O)Cc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIInChI=1S/C20H11Cl2NO3S/c21-15-7-6-14(9-16(15)22)17-11-27-19(23-17)10-18(24)13-4-1-12(2-5-13)3-8-20(25)26/h1-2,4-7,9,11H,10H2,(H,25,26)
InChIKeyWTEGVNYPWPKYGQ-UHFFFAOYSA-N
MW416.29 g/mol
LogP4.98
Rot. Bonds4

About 3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]prop-2-ynoic acid

3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]prop-2-ynoic acid (PubChem CID 59160805) has the molecular formula C20H11Cl2NO3S and a molecular weight of 416.29 g/mol. Its IUPAC name is 3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]prop-2-ynoic acid
PubChem CID59160805
Molecular FormulaC20H11Cl2NO3S
Molecular Weight416.29 g/mol
Exact Mass414.98
IUPAC Name3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]prop-2-ynoic acid
SMILESO=C(O)C#Cc1ccc(C(=O)Cc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIInChI=1S/C20H11Cl2NO3S/c21-15-7-6-14(9-16(15)22)17-11-27-19(23-17)10-18(24)13-4-1-12(2-5-13)3-8-20(25)26/h1-2,4-7,9,11H,10H2,(H,25,26)
InChIKeyWTEGVNYPWPKYGQ-UHFFFAOYSA-N
XLogP4.98
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]prop-2-ynoic acid?
The IUPAC name of 3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]prop-2-ynoic acid (CID 59160805) is 3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]prop-2-ynoic acid.
What is the SMILES notation for 3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]prop-2-ynoic acid?
The canonical SMILES for 3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]prop-2-ynoic acid is O=C(O)C#Cc1ccc(C(=O)Cc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1.
What is the InChIKey of 3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]prop-2-ynoic acid?
The InChIKey is WTEGVNYPWPKYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2NO3S/c21-15-7-6-14(9-16(15)22)17-11-27-19(23-17)10-18(24)13-4-1-12(2-5-13)3-8-20(25)26/h1-2,4-7,9,11H,10H2,(H,25,26).
What are the key properties of 3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]prop-2-ynoic acid?
3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]prop-2-ynoic acid has a molecular weight of 416.29 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]prop-2-ynoic acid is sourced from PubChem (CID 59160805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).