5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-thiazole-4-carboxylic acid

C22H19NO4S — CID 144533911

IUPAC5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4snc(C)c4C(=O)O)cc3)cc2)CC1
InChIInChI=1S/C22H19NO4S/c1-13-18(20(24)25)19(28-23-13)16-5-3-14(4-6-16)15-7-9-17(10-8-15)22(11-12-22)21(26)27-2/h3-10H,11-12H2,1-2H3,(H,24,25)
InChIKeyZWNYCZUBYKZTTG-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.69
Rot. Bonds5

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

5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 144533911) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is 5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID144533911
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCOC(=O)C1(c2ccc(-c3ccc(-c4snc(C)c4C(=O)O)cc3)cc2)CC1
InChIInChI=1S/C22H19NO4S/c1-13-18(20(24)25)19(28-23-13)16-5-3-14(4-6-16)15-7-9-17(10-8-15)22(11-12-22)21(26)27-2/h3-10H,11-12H2,1-2H3,(H,24,25)
InChIKeyZWNYCZUBYKZTTG-UHFFFAOYSA-N
XLogP4.69
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 144533911) is 5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-thiazole-4-carboxylic acid is COC(=O)C1(c2ccc(-c3ccc(-c4snc(C)c4C(=O)O)cc3)cc2)CC1.
What is the InChIKey of 5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is ZWNYCZUBYKZTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c1-13-18(20(24)25)19(28-23-13)16-5-3-14(4-6-16)15-7-9-17(10-8-15)22(11-12-22)21(26)27-2/h3-10H,11-12H2,1-2H3,(H,24,25).
What are the key properties of 5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 393.46 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 144533911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).