4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoic acid;hydrochloride

C16H18ClN3O4S — CID 3074744

IUPAC4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(OCC2SCCN2C(=O)Cn2ccnc2)cc1
InChIInChI=1S/C16H17N3O4S.ClH/c20-14(9-18-6-5-17-11-18)19-7-8-24-15(19)10-23-13-3-1-12(2-4-13)16(21)22;/h1-6,11,15H,7-10H2,(H,21,22);1H
InChIKeyCTHCMPLOYKYWIL-UHFFFAOYSA-N
MW383.86 g/mol
LogP1.98
Rot. Bonds6

About 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoic acid;hydrochloride

4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoic acid;hydrochloride (PubChem CID 3074744) has the molecular formula C16H18ClN3O4S and a molecular weight of 383.86 g/mol. Its IUPAC name is 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoic acid;hydrochloride
PubChem CID3074744
Molecular FormulaC16H18ClN3O4S
Molecular Weight383.86 g/mol
Exact Mass383.07
IUPAC Name4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(OCC2SCCN2C(=O)Cn2ccnc2)cc1
InChIInChI=1S/C16H17N3O4S.ClH/c20-14(9-18-6-5-17-11-18)19-7-8-24-15(19)10-23-13-3-1-12(2-4-13)16(21)22;/h1-6,11,15H,7-10H2,(H,21,22);1H
InChIKeyCTHCMPLOYKYWIL-UHFFFAOYSA-N
XLogP1.98
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoic acid;hydrochloride?
The IUPAC name of 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoic acid;hydrochloride (CID 3074744) is 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(OCC2SCCN2C(=O)Cn2ccnc2)cc1.
What is the InChIKey of 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoic acid;hydrochloride?
The InChIKey is CTHCMPLOYKYWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S.ClH/c20-14(9-18-6-5-17-11-18)19-7-8-24-15(19)10-23-13-3-1-12(2-4-13)16(21)22;/h1-6,11,15H,7-10H2,(H,21,22);1H.
What are the key properties of 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoic acid;hydrochloride?
4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoic acid;hydrochloride has a molecular weight of 383.86 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoic acid;hydrochloride is sourced from PubChem (CID 3074744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).