4-[[7-[(4-carboxycyclohexyl)methoxy]-2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-yl]oxymethyl]cyclohexane-1-carboxylic acid

C33H37NO7S — CID 129146584

IUPAC4-[[7-[(4-carboxycyclohexyl)methoxy]-2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-yl]oxymethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(C)c2cc(-c3nc4c(OCC5CCC(C(=O)O)CC5)ccc(OCC5CCC(C(=O)O)CC5)c4s3)oc2c1
InChIInChI=1S/C33H37NO7S/c1-18-13-19(2)24-15-28(41-27(24)14-18)31-34-29-25(39-16-20-3-7-22(8-4-20)32(35)36)11-12-26(30(29)42-31)40-17-21-5-9-23(10-6-21)33(37)38/h11-15,20-23H,3-10,16-17H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyNTEZQSMCRLMEPW-UHFFFAOYSA-N
MW591.73 g/mol
LogP7.87
Rot. Bonds9

About 4-[[7-[(4-carboxycyclohexyl)methoxy]-2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-yl]oxymethyl]cyclohexane-1-carboxylic acid

4-[[7-[(4-carboxycyclohexyl)methoxy]-2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-yl]oxymethyl]cyclohexane-1-carboxylic acid (PubChem CID 129146584) has the molecular formula C33H37NO7S and a molecular weight of 591.73 g/mol. Its IUPAC name is 4-[[7-[(4-carboxycyclohexyl)methoxy]-2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-yl]oxymethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[7-[(4-carboxycyclohexyl)methoxy]-2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-yl]oxymethyl]cyclohexane-1-carboxylic acid
PubChem CID129146584
Molecular FormulaC33H37NO7S
Molecular Weight591.73 g/mol
Exact Mass591.23
IUPAC Name4-[[7-[(4-carboxycyclohexyl)methoxy]-2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-yl]oxymethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(C)c2cc(-c3nc4c(OCC5CCC(C(=O)O)CC5)ccc(OCC5CCC(C(=O)O)CC5)c4s3)oc2c1
InChIInChI=1S/C33H37NO7S/c1-18-13-19(2)24-15-28(41-27(24)14-18)31-34-29-25(39-16-20-3-7-22(8-4-20)32(35)36)11-12-26(30(29)42-31)40-17-21-5-9-23(10-6-21)33(37)38/h11-15,20-23H,3-10,16-17H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyNTEZQSMCRLMEPW-UHFFFAOYSA-N
XLogP7.87
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.73
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[7-[(4-carboxycyclohexyl)methoxy]-2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-yl]oxymethyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[(4-carboxycyclohexyl)methoxy]-2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-yl]oxymethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[7-[(4-carboxycyclohexyl)methoxy]-2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-yl]oxymethyl]cyclohexane-1-carboxylic acid (CID 129146584) is 4-[[7-[(4-carboxycyclohexyl)methoxy]-2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-yl]oxymethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[7-[(4-carboxycyclohexyl)methoxy]-2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-yl]oxymethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[7-[(4-carboxycyclohexyl)methoxy]-2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-yl]oxymethyl]cyclohexane-1-carboxylic acid is Cc1cc(C)c2cc(-c3nc4c(OCC5CCC(C(=O)O)CC5)ccc(OCC5CCC(C(=O)O)CC5)c4s3)oc2c1.
What is the InChIKey of 4-[[7-[(4-carboxycyclohexyl)methoxy]-2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-yl]oxymethyl]cyclohexane-1-carboxylic acid?
The InChIKey is NTEZQSMCRLMEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO7S/c1-18-13-19(2)24-15-28(41-27(24)14-18)31-34-29-25(39-16-20-3-7-22(8-4-20)32(35)36)11-12-26(30(29)42-31)40-17-21-5-9-23(10-6-21)33(37)38/h11-15,20-23H,3-10,16-17H2,1-2H3,(H,35,36)(H,37,38).
What are the key properties of 4-[[7-[(4-carboxycyclohexyl)methoxy]-2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-yl]oxymethyl]cyclohexane-1-carboxylic acid?
4-[[7-[(4-carboxycyclohexyl)methoxy]-2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-yl]oxymethyl]cyclohexane-1-carboxylic acid has a molecular weight of 591.73 g/mol, XLogP of 7.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[(4-carboxycyclohexyl)methoxy]-2-(4,6-dimethyl-1-benzofuran-2-yl)-1,3-benzothiazol-4-yl]oxymethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 129146584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).