4-[[(E)-1-amino-2-sulfanylethenyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;4-[[2-[3-butoxy-2-fluoro-4-(4-propan-2-ylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;1,1-dimethyl-4-propan-2-ylcyclohexane

C51H67F3N4O7S4 — CID 167476332

About 4-[[(E)-1-amino-2-sulfanylethenyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;4-[[2-[3-butoxy-2-fluoro-4-(4-propan-2-ylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;1,1-dimethyl-4-propan-2-ylcyclohexane

4-[[(E)-1-amino-2-sulfanylethenyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;4-[[2-[3-butoxy-2-fluoro-4-(4-propan-2-ylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;1,1-dimethyl-4-propan-2-ylcyclohexane (PubChem CID 167476332) has the molecular formula C51H67F3N4O7S4 and a molecular weight of 1033.38 g/mol. Its IUPAC name is 4-[[(E)-1-amino-2-sulfanylethenyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;4-[[2-[3-butoxy-2-fluoro-4-(4-propan-2-ylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;1,1-dimethyl-4-propan-2-ylcyclohexane.

Molecular Properties

• Compound Name: 4-[[(E)-1-amino-2-sulfanylethenyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;4-[[2-[3-butoxy-2-fluoro-4-(4-propan-2-ylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;1,1-dimethyl-4-propan-2-ylcyclohexane
• PubChem CID: 167476332
• Molecular Formula: C51H67F3N4O7S4
• Molecular Weight: 1033.38 g/mol
• Exact Mass: 1032.38
• IUPAC Name: 4-[[(E)-1-amino-2-sulfanylethenyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;4-[[2-[3-butoxy-2-fluoro-4-(4-propan-2-ylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;1,1-dimethyl-4-propan-2-ylcyclohexane
• SMILES: CC(C)C1CCC(C)(C)CC1.CCCCOc1c(C2=CCC(C(C)C)CC2)ccc(-c2nc(SNc3cc(F)c(C(=O)O)cc3OC)cs2)c1F.COc1cc(C(=O)O)c(F)cc1NS/C(N)=C/S
• InChI: InChI=1S/C30H34F2N2O4S2.C11H22.C10H11FN2O3S2/c1-5-6-13-38-28-20(19-9-7-18(8-10-19)17(2)3)11-12-21(27(28)32)29-33-26(16-39-29)40-34-24-15-23(31)22(30(35)36)14-25(24)37-4;1-9(2)10-5-7-11(3,4)8-6-10;1-16-8-2-5(10(14)15)6(11)3-7(8)13-18-9(12)4-17/h9,11-12,14-18,34H,5-8,10,13H2,1-4H3,(H,35,36);9-10H,5-8H2,1-4H3;2-4,13,17H,12H2,1H3,(H,14,15)/b;;9-4+
• InChIKey: FFBCKRMNRAIDTL-QUHCHUBDSA-N
• XLogP: 15.07
• TPSA: 165.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1033.38
LogP ≤ 5	15.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-1-amino-2-sulfanylethenyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;4-[[2-[3-butoxy-2-fluoro-4-(4-propan-2-ylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;1,1-dimethyl-4-propan-2-ylcyclohexane?

The IUPAC name of 4-[[(E)-1-amino-2-sulfanylethenyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;4-[[2-[3-butoxy-2-fluoro-4-(4-propan-2-ylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;1,1-dimethyl-4-propan-2-ylcyclohexane (CID 167476332) is 4-[[(E)-1-amino-2-sulfanylethenyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;4-[[2-[3-butoxy-2-fluoro-4-(4-propan-2-ylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;1,1-dimethyl-4-propan-2-ylcyclohexane.

What is the SMILES notation for 4-[[(E)-1-amino-2-sulfanylethenyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;4-[[2-[3-butoxy-2-fluoro-4-(4-propan-2-ylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;1,1-dimethyl-4-propan-2-ylcyclohexane?

The canonical SMILES for 4-[[(E)-1-amino-2-sulfanylethenyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;4-[[2-[3-butoxy-2-fluoro-4-(4-propan-2-ylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;1,1-dimethyl-4-propan-2-ylcyclohexane is CC(C)C1CCC(C)(C)CC1.CCCCOc1c(C2=CCC(C(C)C)CC2)ccc(-c2nc(SNc3cc(F)c(C(=O)O)cc3OC)cs2)c1F.COc1cc(C(=O)O)c(F)cc1NS/C(N)=C/S.

What is the InChIKey of 4-[[(E)-1-amino-2-sulfanylethenyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;4-[[2-[3-butoxy-2-fluoro-4-(4-propan-2-ylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;1,1-dimethyl-4-propan-2-ylcyclohexane?

The InChIKey is FFBCKRMNRAIDTL-QUHCHUBDSA-N. The full InChI is InChI=1S/C30H34F2N2O4S2.C11H22.C10H11FN2O3S2/c1-5-6-13-38-28-20(19-9-7-18(8-10-19)17(2)3)11-12-21(27(28)32)29-33-26(16-39-29)40-34-24-15-23(31)22(30(35)36)14-25(24)37-4;1-9(2)10-5-7-11(3,4)8-6-10;1-16-8-2-5(10(14)15)6(11)3-7(8)13-18-9(12)4-17/h9,11-12,14-18,34H,5-8,10,13H2,1-4H3,(H,35,36);9-10H,5-8H2,1-4H3;2-4,13,17H,12H2,1H3,(H,14,15)/b;;9-4+.

What are the key properties of 4-[[(E)-1-amino-2-sulfanylethenyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;4-[[2-[3-butoxy-2-fluoro-4-(4-propan-2-ylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;1,1-dimethyl-4-propan-2-ylcyclohexane?

4-[[(E)-1-amino-2-sulfanylethenyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;4-[[2-[3-butoxy-2-fluoro-4-(4-propan-2-ylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;1,1-dimethyl-4-propan-2-ylcyclohexane has a molecular weight of 1033.38 g/mol, XLogP of 15.07, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(E)-1-amino-2-sulfanylethenyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;4-[[2-[3-butoxy-2-fluoro-4-(4-propan-2-ylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid;1,1-dimethyl-4-propan-2-ylcyclohexane is sourced from PubChem (CID 167476332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).