4-[3-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid

C22H20N2O4S — CID 162757072

IUPAC4-[3-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid
SMILESCc1nc(CNC(=O)C2CC2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C22H20N2O4S/c1-12-20(29-19(24-12)11-23-21(26)13-5-6-13)16-4-2-3-14(9-16)15-7-8-17(22(27)28)18(25)10-15/h2-4,7-10,13,25H,5-6,11H2,1H3,(H,23,26)(H,27,28)
InChIKeyKWXLLOXYEHJTTA-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.22
Rot. Bonds6

About 4-[3-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid

4-[3-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid (PubChem CID 162757072) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-[3-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid
PubChem CID162757072
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name4-[3-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid
SMILESCc1nc(CNC(=O)C2CC2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C22H20N2O4S/c1-12-20(29-19(24-12)11-23-21(26)13-5-6-13)16-4-2-3-14(9-16)15-7-8-17(22(27)28)18(25)10-15/h2-4,7-10,13,25H,5-6,11H2,1H3,(H,23,26)(H,27,28)
InChIKeyKWXLLOXYEHJTTA-UHFFFAOYSA-N
XLogP4.22
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[3-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid (CID 162757072) is 4-[3-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid is Cc1nc(CNC(=O)C2CC2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1.
What is the InChIKey of 4-[3-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
The InChIKey is KWXLLOXYEHJTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-12-20(29-19(24-12)11-23-21(26)13-5-6-13)16-4-2-3-14(9-16)15-7-8-17(22(27)28)18(25)10-15/h2-4,7-10,13,25H,5-6,11H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 4-[3-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
4-[3-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid has a molecular weight of 408.48 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 162757072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).