4-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid

C18H15NO5S2 — CID 67107634

IUPAC4-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid
SMILESCOc1c(C(=O)O)ccc(CS(=O)(=O)c2ccccc2)c1-c1ccns1
InChIInChI=1S/C18H15NO5S2/c1-24-17-14(18(20)21)8-7-12(16(17)15-9-10-19-25-15)11-26(22,23)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21)
InChIKeyMAZFTLBFYMNVNL-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.49
Rot. Bonds6

About 4-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid

4-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid (PubChem CID 67107634) has the molecular formula C18H15NO5S2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid
PubChem CID67107634
Molecular FormulaC18H15NO5S2
Molecular Weight389.45 g/mol
Exact Mass389.04
IUPAC Name4-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid
SMILESCOc1c(C(=O)O)ccc(CS(=O)(=O)c2ccccc2)c1-c1ccns1
InChIInChI=1S/C18H15NO5S2/c1-24-17-14(18(20)21)8-7-12(16(17)15-9-10-19-25-15)11-26(22,23)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21)
InChIKeyMAZFTLBFYMNVNL-UHFFFAOYSA-N
XLogP3.49
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid?
The IUPAC name of 4-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid (CID 67107634) is 4-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid?
The canonical SMILES for 4-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid is COc1c(C(=O)O)ccc(CS(=O)(=O)c2ccccc2)c1-c1ccns1.
What is the InChIKey of 4-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid?
The InChIKey is MAZFTLBFYMNVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5S2/c1-24-17-14(18(20)21)8-7-12(16(17)15-9-10-19-25-15)11-26(22,23)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21).
What are the key properties of 4-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid?
4-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid has a molecular weight of 389.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid is sourced from PubChem (CID 67107634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).