S-[[3-acetamido-5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl] ethanethioate;tert-butyl 5-[[5-[3-acetamido-5-(acetylsulfanylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate

C45H42Cl2N12O6S4 — CID 160920529

About S-[[3-acetamido-5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl] ethanethioate;tert-butyl 5-[[5-[3-acetamido-5-(acetylsulfanylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate

S-[[3-acetamido-5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl] ethanethioate;tert-butyl 5-[[5-[3-acetamido-5-(acetylsulfanylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate (PubChem CID 160920529) has the molecular formula C45H42Cl2N12O6S4 and a molecular weight of 1046.08 g/mol. Its IUPAC name is S-[[3-acetamido-5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl] ethanethioate;tert-butyl 5-[[5-[3-acetamido-5-(acetylsulfanylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate.

Molecular Properties

• Compound Name: S-[[3-acetamido-5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl] ethanethioate;tert-butyl 5-[[5-[3-acetamido-5-(acetylsulfanylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate
• PubChem CID: 160920529
• Molecular Formula: C45H42Cl2N12O6S4
• Molecular Weight: 1046.08 g/mol
• Exact Mass: 1044.16
• IUPAC Name: S-[[3-acetamido-5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl] ethanethioate;tert-butyl 5-[[5-[3-acetamido-5-(acetylsulfanylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate
• SMILES: CC(=O)Nc1cc(CSC(C)=O)cc(-c2nnc(Nc3ccc4[nH]ncc4c3Cl)s2)c1.CC(=O)Nc1cc(CSC(C)=O)cc(-c2nnc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3Cl)s2)c1
• InChI: InChI=1S/C25H25ClN6O4S2.C20H17ClN6O2S2/c1-13(33)28-17-9-15(12-37-14(2)34)8-16(10-17)22-30-31-23(38-22)29-19-6-7-20-18(21(19)26)11-27-32(20)24(35)36-25(3,4)5;1-10(28)23-14-6-12(9-30-11(2)29)5-13(7-14)19-26-27-20(31-19)24-17-4-3-16-15(18(17)21)8-22-25-16/h6-11H,12H2,1-5H3,(H,28,33)(H,29,31);3-8H,9H2,1-2H3,(H,22,25)(H,23,28)(H,24,27)
• InChIKey: SRYVVSWMMPFYIK-UHFFFAOYSA-N
• XLogP: 11.69
• TPSA: 240.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.08
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[[3-acetamido-5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl] ethanethioate;tert-butyl 5-[[5-[3-acetamido-5-(acetylsulfanylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate?

The IUPAC name of S-[[3-acetamido-5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl] ethanethioate;tert-butyl 5-[[5-[3-acetamido-5-(acetylsulfanylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate (CID 160920529) is S-[[3-acetamido-5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl] ethanethioate;tert-butyl 5-[[5-[3-acetamido-5-(acetylsulfanylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate.

What is the SMILES notation for S-[[3-acetamido-5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl] ethanethioate;tert-butyl 5-[[5-[3-acetamido-5-(acetylsulfanylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate?

The canonical SMILES for S-[[3-acetamido-5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl] ethanethioate;tert-butyl 5-[[5-[3-acetamido-5-(acetylsulfanylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate is CC(=O)Nc1cc(CSC(C)=O)cc(-c2nnc(Nc3ccc4[nH]ncc4c3Cl)s2)c1.CC(=O)Nc1cc(CSC(C)=O)cc(-c2nnc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3Cl)s2)c1.

What is the InChIKey of S-[[3-acetamido-5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl] ethanethioate;tert-butyl 5-[[5-[3-acetamido-5-(acetylsulfanylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate?

The InChIKey is SRYVVSWMMPFYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O4S2.C20H17ClN6O2S2/c1-13(33)28-17-9-15(12-37-14(2)34)8-16(10-17)22-30-31-23(38-22)29-19-6-7-20-18(21(19)26)11-27-32(20)24(35)36-25(3,4)5;1-10(28)23-14-6-12(9-30-11(2)29)5-13(7-14)19-26-27-20(31-19)24-17-4-3-16-15(18(17)21)8-22-25-16/h6-11H,12H2,1-5H3,(H,28,33)(H,29,31);3-8H,9H2,1-2H3,(H,22,25)(H,23,28)(H,24,27).

What are the key properties of S-[[3-acetamido-5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl] ethanethioate;tert-butyl 5-[[5-[3-acetamido-5-(acetylsulfanylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate?

S-[[3-acetamido-5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl] ethanethioate;tert-butyl 5-[[5-[3-acetamido-5-(acetylsulfanylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate has a molecular weight of 1046.08 g/mol, XLogP of 11.69, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[3-acetamido-5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl] ethanethioate;tert-butyl 5-[[5-[3-acetamido-5-(acetylsulfanylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazole-1-carboxylate is sourced from PubChem (CID 160920529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).