(E)-2-chlorobut-2-ene;ethane;2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;methanethiol

C35H56ClN7O3S3 — CID 176576844

About (E)-2-chlorobut-2-ene;ethane;2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;methanethiol

(E)-2-chlorobut-2-ene;ethane;2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;methanethiol (PubChem CID 176576844) has the molecular formula C35H56ClN7O3S3 and a molecular weight of 754.53 g/mol. Its IUPAC name is (E)-2-chlorobut-2-ene;ethane;2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;methanethiol.

Molecular Properties

• Compound Name: (E)-2-chlorobut-2-ene;ethane;2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;methanethiol
• PubChem CID: 176576844
• Molecular Formula: C35H56ClN7O3S3
• Molecular Weight: 754.53 g/mol
• Exact Mass: 753.33
• IUPAC Name: (E)-2-chlorobut-2-ene;ethane;2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;methanethiol
• SMILES: C/C=C(\C)Cl.CC.CC.CS.Cc1cc(-n2ccnc2)ccc1CSc1nnc(C(=O)N2CCN(CC3CCN(CC(=O)O)CC3)CC2)s1
• InChI: InChI=1S/C26H33N7O3S2.C4H7Cl.2C2H6.CH4S/c1-19-14-22(33-9-6-27-18-33)3-2-21(19)17-37-26-29-28-24(38-26)25(36)32-12-10-31(11-13-32)15-20-4-7-30(8-5-20)16-23(34)35;1-3-4(2)5;3*1-2/h2-3,6,9,14,18,20H,4-5,7-8,10-13,15-17H2,1H3,(H,34,35);3H,1-2H3;2*1-2H3;2H,1H3/b;4-3+
• InChIKey: AOQNOCFQTXBZNO-COMVAPIWSA-N
• XLogP: 7.63
• TPSA: 107.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.53
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-chlorobut-2-ene;ethane;2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;methanethiol?

The IUPAC name of (E)-2-chlorobut-2-ene;ethane;2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;methanethiol (CID 176576844) is (E)-2-chlorobut-2-ene;ethane;2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;methanethiol.

What is the SMILES notation for (E)-2-chlorobut-2-ene;ethane;2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;methanethiol?

The canonical SMILES for (E)-2-chlorobut-2-ene;ethane;2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;methanethiol is C/C=C(\C)Cl.CC.CC.CS.Cc1cc(-n2ccnc2)ccc1CSc1nnc(C(=O)N2CCN(CC3CCN(CC(=O)O)CC3)CC2)s1.

What is the InChIKey of (E)-2-chlorobut-2-ene;ethane;2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;methanethiol?

The InChIKey is AOQNOCFQTXBZNO-COMVAPIWSA-N. The full InChI is InChI=1S/C26H33N7O3S2.C4H7Cl.2C2H6.CH4S/c1-19-14-22(33-9-6-27-18-33)3-2-21(19)17-37-26-29-28-24(38-26)25(36)32-12-10-31(11-13-32)15-20-4-7-30(8-5-20)16-23(34)35;1-3-4(2)5;3*1-2/h2-3,6,9,14,18,20H,4-5,7-8,10-13,15-17H2,1H3,(H,34,35);3H,1-2H3;2*1-2H3;2H,1H3/b;4-3+;;;.

What are the key properties of (E)-2-chlorobut-2-ene;ethane;2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;methanethiol?

(E)-2-chlorobut-2-ene;ethane;2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;methanethiol has a molecular weight of 754.53 g/mol, XLogP of 7.63, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-chlorobut-2-ene;ethane;2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;methanethiol is sourced from PubChem (CID 176576844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).