(1S)-1-(4-chloro-2-methylsulfonylphenyl)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]ethanol

C27H30ClN5O5S2 — CID 163991251

About (1S)-1-(4-chloro-2-methylsulfonylphenyl)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]ethanol

(1S)-1-(4-chloro-2-methylsulfonylphenyl)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]ethanol (PubChem CID 163991251) has the molecular formula C27H30ClN5O5S2 and a molecular weight of 604.15 g/mol. Its IUPAC name is (1S)-1-(4-chloro-2-methylsulfonylphenyl)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]ethanol.

Molecular Properties

• Compound Name: (1S)-1-(4-chloro-2-methylsulfonylphenyl)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]ethanol
• PubChem CID: 163991251
• Molecular Formula: C27H30ClN5O5S2
• Molecular Weight: 604.15 g/mol
• Exact Mass: 603.14
• IUPAC Name: (1S)-1-(4-chloro-2-methylsulfonylphenyl)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]ethanol
• SMILES: C/C=S(/C[C@@H](O)c1ccc(Cl)cc1S(C)(=O)=O)Nc1nnc(-c2cncc(C)c2)n1-c1c(OC)cccc1OC
• InChI: InChI=1S/C27H30ClN5O5S2/c1-6-39(16-21(34)20-11-10-19(28)13-24(20)40(5,35)36)32-27-31-30-26(18-12-17(2)14-29-15-18)33(27)25-22(37-3)8-7-9-23(25)38-4/h6-15,21,34H,16H2,1-5H3,(H,31,32)/t21-,39?/m1/s1
• InChIKey: UAUPBROJXIKXQW-KIQDXCFYSA-N
• XLogP: 4.86
• TPSA: 128.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.15
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chloro-2-methylsulfonylphenyl)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]ethanol?

The IUPAC name of (1S)-1-(4-chloro-2-methylsulfonylphenyl)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]ethanol (CID 163991251) is (1S)-1-(4-chloro-2-methylsulfonylphenyl)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]ethanol.

What is the SMILES notation for (1S)-1-(4-chloro-2-methylsulfonylphenyl)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]ethanol?

The canonical SMILES for (1S)-1-(4-chloro-2-methylsulfonylphenyl)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]ethanol is C/C=S(/C[C@@H](O)c1ccc(Cl)cc1S(C)(=O)=O)Nc1nnc(-c2cncc(C)c2)n1-c1c(OC)cccc1OC.

What is the InChIKey of (1S)-1-(4-chloro-2-methylsulfonylphenyl)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]ethanol?

The InChIKey is UAUPBROJXIKXQW-KIQDXCFYSA-N. The full InChI is InChI=1S/C27H30ClN5O5S2/c1-6-39(16-21(34)20-11-10-19(28)13-24(20)40(5,35)36)32-27-31-30-26(18-12-17(2)14-29-15-18)33(27)25-22(37-3)8-7-9-23(25)38-4/h6-15,21,34H,16H2,1-5H3,(H,31,32)/t21-,39?/m1/s1.

What are the key properties of (1S)-1-(4-chloro-2-methylsulfonylphenyl)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]ethanol?

(1S)-1-(4-chloro-2-methylsulfonylphenyl)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]ethanol has a molecular weight of 604.15 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-chloro-2-methylsulfonylphenyl)-2-[(Z)-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]amino]-ethylidene-λ4-sulfanyl]ethanol is sourced from PubChem (CID 163991251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).