2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid;thiohydroxylamine

C27H30F4N2O3S2 — CID 167475474

IUPAC2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid;thiohydroxylamine
SMILESCOc1cc(C(=O)O)c(F)cc1-c1csc(-c2ccc(C3CCC(C(C)C)CC3)cc2C(F)(F)F)n1.NS
InChIInChI=1S/C27H27F4NO3S.H3NS/c1-14(2)15-4-6-16(7-5-15)17-8-9-18(21(10-17)27(29,30)31)25-32-23(13-36-25)20-11-22(28)19(26(33)34)12-24(20)35-3;1-2/h8-16H,4-7H2,1-3H3,(H,33,34);2H,1H2
InChIKeySJMGLRWHHBEFHN-UHFFFAOYSA-N
MW570.67 g/mol
LogP8.06
Rot. Bonds6

About 2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid;thiohydroxylamine

2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid;thiohydroxylamine (PubChem CID 167475474) has the molecular formula C27H30F4N2O3S2 and a molecular weight of 570.67 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid;thiohydroxylamine.

Molecular Properties

Compound Name2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid;thiohydroxylamine
PubChem CID167475474
Molecular FormulaC27H30F4N2O3S2
Molecular Weight570.67 g/mol
Exact Mass570.16
IUPAC Name2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid;thiohydroxylamine
SMILESCOc1cc(C(=O)O)c(F)cc1-c1csc(-c2ccc(C3CCC(C(C)C)CC3)cc2C(F)(F)F)n1.NS
InChIInChI=1S/C27H27F4NO3S.H3NS/c1-14(2)15-4-6-16(7-5-15)17-8-9-18(21(10-17)27(29,30)31)25-32-23(13-36-25)20-11-22(28)19(26(33)34)12-24(20)35-3;1-2/h8-16H,4-7H2,1-3H3,(H,33,34);2H,1H2
InChIKeySJMGLRWHHBEFHN-UHFFFAOYSA-N
XLogP8.06
TPSA85.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 58.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid;thiohydroxylamine?
The IUPAC name of 2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid;thiohydroxylamine (CID 167475474) is 2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid;thiohydroxylamine.
What is the SMILES notation for 2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid;thiohydroxylamine?
The canonical SMILES for 2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid;thiohydroxylamine is COc1cc(C(=O)O)c(F)cc1-c1csc(-c2ccc(C3CCC(C(C)C)CC3)cc2C(F)(F)F)n1.NS.
What is the InChIKey of 2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid;thiohydroxylamine?
The InChIKey is SJMGLRWHHBEFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4NO3S.H3NS/c1-14(2)15-4-6-16(7-5-15)17-8-9-18(21(10-17)27(29,30)31)25-32-23(13-36-25)20-11-22(28)19(26(33)34)12-24(20)35-3;1-2/h8-16H,4-7H2,1-3H3,(H,33,34);2H,1H2.
What are the key properties of 2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid;thiohydroxylamine?
2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid;thiohydroxylamine has a molecular weight of 570.67 g/mol, XLogP of 8.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid;thiohydroxylamine is sourced from PubChem (CID 167475474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).