5-[4-[4-(1-carboxycyclopropyl)phenyl]phenyl]-3-chloro-1,2-thiazole-4-carboxylic acid

C20H14ClNO4S — CID 71265824

IUPAC5-[4-[4-(1-carboxycyclopropyl)phenyl]phenyl]-3-chloro-1,2-thiazole-4-carboxylic acid
SMILESO=C(O)c1c(Cl)nsc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C20H14ClNO4S/c21-17-15(18(23)24)16(27-22-17)13-3-1-11(2-4-13)12-5-7-14(8-6-12)20(9-10-20)19(25)26/h1-8H,9-10H2,(H,23,24)(H,25,26)
InChIKeyGGJQTZRSECTNQA-UHFFFAOYSA-N
MW399.86 g/mol
LogP4.94
Rot. Bonds5

About 5-[4-[4-(1-carboxycyclopropyl)phenyl]phenyl]-3-chloro-1,2-thiazole-4-carboxylic acid

5-[4-[4-(1-carboxycyclopropyl)phenyl]phenyl]-3-chloro-1,2-thiazole-4-carboxylic acid (PubChem CID 71265824) has the molecular formula C20H14ClNO4S and a molecular weight of 399.86 g/mol. Its IUPAC name is 5-[4-[4-(1-carboxycyclopropyl)phenyl]phenyl]-3-chloro-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-(1-carboxycyclopropyl)phenyl]phenyl]-3-chloro-1,2-thiazole-4-carboxylic acid
PubChem CID71265824
Molecular FormulaC20H14ClNO4S
Molecular Weight399.86 g/mol
Exact Mass399.03
IUPAC Name5-[4-[4-(1-carboxycyclopropyl)phenyl]phenyl]-3-chloro-1,2-thiazole-4-carboxylic acid
SMILESO=C(O)c1c(Cl)nsc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C20H14ClNO4S/c21-17-15(18(23)24)16(27-22-17)13-3-1-11(2-4-13)12-5-7-14(8-6-12)20(9-10-20)19(25)26/h1-8H,9-10H2,(H,23,24)(H,25,26)
InChIKeyGGJQTZRSECTNQA-UHFFFAOYSA-N
XLogP4.94
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(1-carboxycyclopropyl)phenyl]phenyl]-3-chloro-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[4-[4-(1-carboxycyclopropyl)phenyl]phenyl]-3-chloro-1,2-thiazole-4-carboxylic acid (CID 71265824) is 5-[4-[4-(1-carboxycyclopropyl)phenyl]phenyl]-3-chloro-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-[4-(1-carboxycyclopropyl)phenyl]phenyl]-3-chloro-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[4-[4-(1-carboxycyclopropyl)phenyl]phenyl]-3-chloro-1,2-thiazole-4-carboxylic acid is O=C(O)c1c(Cl)nsc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1.
What is the InChIKey of 5-[4-[4-(1-carboxycyclopropyl)phenyl]phenyl]-3-chloro-1,2-thiazole-4-carboxylic acid?
The InChIKey is GGJQTZRSECTNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO4S/c21-17-15(18(23)24)16(27-22-17)13-3-1-11(2-4-13)12-5-7-14(8-6-12)20(9-10-20)19(25)26/h1-8H,9-10H2,(H,23,24)(H,25,26).
What are the key properties of 5-[4-[4-(1-carboxycyclopropyl)phenyl]phenyl]-3-chloro-1,2-thiazole-4-carboxylic acid?
5-[4-[4-(1-carboxycyclopropyl)phenyl]phenyl]-3-chloro-1,2-thiazole-4-carboxylic acid has a molecular weight of 399.86 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(1-carboxycyclopropyl)phenyl]phenyl]-3-chloro-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 71265824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).