3-methoxy-4-[[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid

C27H24N2O5S2 — CID 167475737

IUPAC3-methoxy-4-[[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1cnc(-c2ccc(-c3ccc4c(c3)CCCC4)cc2)s1
InChIInChI=1S/C27H24N2O5S2/c1-34-24-15-22(27(30)31)12-13-23(24)29-36(32,33)25-16-28-26(35-25)19-9-6-18(7-10-19)21-11-8-17-4-2-3-5-20(17)14-21/h6-16,29H,2-5H2,1H3,(H,30,31)
InChIKeyUCPPUAZGTHJODV-UHFFFAOYSA-N
MW520.63 g/mol
LogP5.86
Rot. Bonds7

About 3-methoxy-4-[[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid

3-methoxy-4-[[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid (PubChem CID 167475737) has the molecular formula C27H24N2O5S2 and a molecular weight of 520.63 g/mol. Its IUPAC name is 3-methoxy-4-[[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
PubChem CID167475737
Molecular FormulaC27H24N2O5S2
Molecular Weight520.63 g/mol
Exact Mass520.11
IUPAC Name3-methoxy-4-[[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1cnc(-c2ccc(-c3ccc4c(c3)CCCC4)cc2)s1
InChIInChI=1S/C27H24N2O5S2/c1-34-24-15-22(27(30)31)12-13-23(24)29-36(32,33)25-16-28-26(35-25)19-9-6-18(7-10-19)21-11-8-17-4-2-3-5-20(17)14-21/h6-16,29H,2-5H2,1H3,(H,30,31)
InChIKeyUCPPUAZGTHJODV-UHFFFAOYSA-N
XLogP5.86
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methoxy-4-[[5-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]thiophen-2-yl]sulfonylamino]benzoic acid
CID 167476357
3-methoxy-4-[[2-[4-(4-phenylcyclohexyl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
CID 167475722
3-cyano-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
CID 167476005
N-(4-cyano-2-methoxyphenyl)-2-(4-fluorophenyl)-1,3-thiazole-5-sulfonamide
CID 167476347
3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid
CID 11308016
4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476656
4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476801
3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid
CID 167476672
4-[[2-(4-cyclohexylphenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167475401
N-[5-[(2,4-dimethoxyphenyl)sulfamoyl]-1,3-thiazol-2-yl]acetamide
CID 39861071
4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzoic acid
CID 104932565
N-(5-chloro-2,4-dimethoxyphenyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 7510365

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid?
The IUPAC name of 3-methoxy-4-[[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid (CID 167475737) is 3-methoxy-4-[[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid is COc1cc(C(=O)O)ccc1NS(=O)(=O)c1cnc(-c2ccc(-c3ccc4c(c3)CCCC4)cc2)s1.
What is the InChIKey of 3-methoxy-4-[[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid?
The InChIKey is UCPPUAZGTHJODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5S2/c1-34-24-15-22(27(30)31)12-13-23(24)29-36(32,33)25-16-28-26(35-25)19-9-6-18(7-10-19)21-11-8-17-4-2-3-5-20(17)14-21/h6-16,29H,2-5H2,1H3,(H,30,31).
What are the key properties of 3-methoxy-4-[[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid?
3-methoxy-4-[[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid has a molecular weight of 520.63 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 167475737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).