4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid

C27H24F2N2O3S2 — CID 167476384

IUPAC4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSc1csc(-c2ccc3ccc(C4CCC(F)(F)CC4)cc3c2)n1
InChIInChI=1S/C27H24F2N2O3S2/c1-34-23-14-20(26(32)33)6-7-22(23)31-36-24-15-35-25(30-24)19-5-3-16-2-4-18(12-21(16)13-19)17-8-10-27(28,29)11-9-17/h2-7,12-15,17,31H,8-11H2,1H3,(H,32,33)
InChIKeyWZBGKMKEWQOYCU-UHFFFAOYSA-N
MW526.63 g/mol
LogP8.08
Rot. Bonds7

About 4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid

4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid (PubChem CID 167476384) has the molecular formula C27H24F2N2O3S2 and a molecular weight of 526.63 g/mol. Its IUPAC name is 4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
PubChem CID167476384
Molecular FormulaC27H24F2N2O3S2
Molecular Weight526.63 g/mol
Exact Mass526.12
IUPAC Name4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSc1csc(-c2ccc3ccc(C4CCC(F)(F)CC4)cc3c2)n1
InChIInChI=1S/C27H24F2N2O3S2/c1-34-23-14-20(26(32)33)6-7-22(23)31-36-24-15-35-25(30-24)19-5-3-16-2-4-18(12-21(16)13-19)17-8-10-27(28,29)11-9-17/h2-7,12-15,17,31H,8-11H2,1H3,(H,32,33)
InChIKeyWZBGKMKEWQOYCU-UHFFFAOYSA-N
XLogP8.08
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476058
4-[[2-(3-cyclohexylphenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476127
4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-3-(methylamino)benzoic acid
CID 167475650
3-methoxy-4-[[2-(2-methylnaphthalen-1-yl)-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
CID 167475917
4-[[2-(2-cyanophenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167475705
4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476656
4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476539
3-methoxy-4-[[2-[4-[4-(trifluoromethoxy)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167475499
4-[[3-[4-(4,4-difluorocyclohexyl)phenyl]-2-fluorophenyl]sulfonylamino]-3-methoxybenzoic acid
CID 167476551
3-methoxy-4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
CID 167475311
3-methoxy-4-[[2-[2-(4-nitrophenyl)ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
CID 167476809
4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid
CID 167476178

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid (CID 167476384) is 4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NSc1csc(-c2ccc3ccc(C4CCC(F)(F)CC4)cc3c2)n1.
What is the InChIKey of 4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid?
The InChIKey is WZBGKMKEWQOYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O3S2/c1-34-23-14-20(26(32)33)6-7-22(23)31-36-24-15-35-25(30-24)19-5-3-16-2-4-18(12-21(16)13-19)17-8-10-27(28,29)11-9-17/h2-7,12-15,17,31H,8-11H2,1H3,(H,32,33).
What are the key properties of 4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid?
4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid has a molecular weight of 526.63 g/mol, XLogP of 8.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 167476384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).