(4-carboxy-5-fluoro-2-methoxyanilino)-[2-[4-(4,4-dimethylcyclohexyl)-2-(fluoromethyl)phenyl]-1,3-thiazol-4-yl]-dihydroxyazanium

C26H30F2N3O5S+ — CID 176970401

IUPAC(4-carboxy-5-fluoro-2-methoxyanilino)-[2-[4-(4,4-dimethylcyclohexyl)-2-(fluoromethyl)phenyl]-1,3-thiazol-4-yl]-dihydroxyazanium
SMILESCOc1cc(C(=O)O)c(F)cc1N[N+](O)(O)c1csc(-c2ccc(C3CCC(C)(C)CC3)cc2CF)n1
InChIInChI=1S/C26H29F2N3O5S/c1-26(2)8-6-15(7-9-26)16-4-5-18(17(10-16)13-27)24-29-23(14-37-24)31(34,35)30-21-12-20(28)19(25(32)33)11-22(21)36-3/h4-5,10-12,14-15,30,34-35H,6-9,13H2,1-3H3/p+1
InChIKeyVTBLYJJAMGCSHE-UHFFFAOYSA-O
MW534.61 g/mol
LogP6.92
Rot. Bonds8

About (4-carboxy-5-fluoro-2-methoxyanilino)-[2-[4-(4,4-dimethylcyclohexyl)-2-(fluoromethyl)phenyl]-1,3-thiazol-4-yl]-dihydroxyazanium

(4-carboxy-5-fluoro-2-methoxyanilino)-[2-[4-(4,4-dimethylcyclohexyl)-2-(fluoromethyl)phenyl]-1,3-thiazol-4-yl]-dihydroxyazanium (PubChem CID 176970401) has the molecular formula C26H30F2N3O5S+ and a molecular weight of 534.61 g/mol. Its IUPAC name is (4-carboxy-5-fluoro-2-methoxyanilino)-[2-[4-(4,4-dimethylcyclohexyl)-2-(fluoromethyl)phenyl]-1,3-thiazol-4-yl]-dihydroxyazanium.

Molecular Properties

Compound Name(4-carboxy-5-fluoro-2-methoxyanilino)-[2-[4-(4,4-dimethylcyclohexyl)-2-(fluoromethyl)phenyl]-1,3-thiazol-4-yl]-dihydroxyazanium
PubChem CID176970401
Molecular FormulaC26H30F2N3O5S+
Molecular Weight534.61 g/mol
Exact Mass534.19
IUPAC Name(4-carboxy-5-fluoro-2-methoxyanilino)-[2-[4-(4,4-dimethylcyclohexyl)-2-(fluoromethyl)phenyl]-1,3-thiazol-4-yl]-dihydroxyazanium
SMILESCOc1cc(C(=O)O)c(F)cc1N[N+](O)(O)c1csc(-c2ccc(C3CCC(C)(C)CC3)cc2CF)n1
InChIInChI=1S/C26H29F2N3O5S/c1-26(2)8-6-15(7-9-26)16-4-5-18(17(10-16)13-27)24-29-23(14-37-24)31(34,35)30-21-12-20(28)19(25(32)33)11-22(21)36-3/h4-5,10-12,14-15,30,34-35H,6-9,13H2,1-3H3/p+1
InChIKeyVTBLYJJAMGCSHE-UHFFFAOYSA-O
XLogP6.92
TPSA111.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 56.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-carboxy-5-fluoro-2-methoxyanilino)-[2-[4-(4,4-dimethylcyclohexyl)-2-(fluoromethyl)phenyl]-1,3-thiazol-4-yl]-dihydroxyazanium?
The IUPAC name of (4-carboxy-5-fluoro-2-methoxyanilino)-[2-[4-(4,4-dimethylcyclohexyl)-2-(fluoromethyl)phenyl]-1,3-thiazol-4-yl]-dihydroxyazanium (CID 176970401) is (4-carboxy-5-fluoro-2-methoxyanilino)-[2-[4-(4,4-dimethylcyclohexyl)-2-(fluoromethyl)phenyl]-1,3-thiazol-4-yl]-dihydroxyazanium.
What is the SMILES notation for (4-carboxy-5-fluoro-2-methoxyanilino)-[2-[4-(4,4-dimethylcyclohexyl)-2-(fluoromethyl)phenyl]-1,3-thiazol-4-yl]-dihydroxyazanium?
The canonical SMILES for (4-carboxy-5-fluoro-2-methoxyanilino)-[2-[4-(4,4-dimethylcyclohexyl)-2-(fluoromethyl)phenyl]-1,3-thiazol-4-yl]-dihydroxyazanium is COc1cc(C(=O)O)c(F)cc1N[N+](O)(O)c1csc(-c2ccc(C3CCC(C)(C)CC3)cc2CF)n1.
What is the InChIKey of (4-carboxy-5-fluoro-2-methoxyanilino)-[2-[4-(4,4-dimethylcyclohexyl)-2-(fluoromethyl)phenyl]-1,3-thiazol-4-yl]-dihydroxyazanium?
The InChIKey is VTBLYJJAMGCSHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29F2N3O5S/c1-26(2)8-6-15(7-9-26)16-4-5-18(17(10-16)13-27)24-29-23(14-37-24)31(34,35)30-21-12-20(28)19(25(32)33)11-22(21)36-3/h4-5,10-12,14-15,30,34-35H,6-9,13H2,1-3H3/p+1.
What are the key properties of (4-carboxy-5-fluoro-2-methoxyanilino)-[2-[4-(4,4-dimethylcyclohexyl)-2-(fluoromethyl)phenyl]-1,3-thiazol-4-yl]-dihydroxyazanium?
(4-carboxy-5-fluoro-2-methoxyanilino)-[2-[4-(4,4-dimethylcyclohexyl)-2-(fluoromethyl)phenyl]-1,3-thiazol-4-yl]-dihydroxyazanium has a molecular weight of 534.61 g/mol, XLogP of 6.92, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxy-5-fluoro-2-methoxyanilino)-[2-[4-(4,4-dimethylcyclohexyl)-2-(fluoromethyl)phenyl]-1,3-thiazol-4-yl]-dihydroxyazanium is sourced from PubChem (CID 176970401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).