[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]methanol

C20H17ClN6OS2 — CID 140935149

About [3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]methanol

[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]methanol (PubChem CID 140935149) has the molecular formula C20H17ClN6OS2 and a molecular weight of 456.98 g/mol. Its IUPAC name is [3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]methanol.

Molecular Properties

• Compound Name: [3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]methanol
• PubChem CID: 140935149
• Molecular Formula: C20H17ClN6OS2
• Molecular Weight: 456.98 g/mol
• Exact Mass: 456.06
• IUPAC Name: [3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]methanol
• SMILES: CC1CSC(c2cc(CO)cc(-c3nnc(Nc4ccc5[nH]ncc5c4Cl)s3)c2)=N1
• InChI: InChI=1S/C20H17ClN6OS2/c1-10-9-29-18(23-10)12-4-11(8-28)5-13(6-12)19-26-27-20(30-19)24-16-3-2-15-14(17(16)21)7-22-25-15/h2-7,10,28H,8-9H2,1H3,(H,22,25)(H,24,27)
• InChIKey: VZURSPQIKBTGOS-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 99.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.98
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]methanol?

The IUPAC name of [3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]methanol (CID 140935149) is [3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]methanol.

What is the SMILES notation for [3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]methanol?

The canonical SMILES for [3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]methanol is CC1CSC(c2cc(CO)cc(-c3nnc(Nc4ccc5[nH]ncc5c4Cl)s3)c2)=N1.

What is the InChIKey of [3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]methanol?

The InChIKey is VZURSPQIKBTGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6OS2/c1-10-9-29-18(23-10)12-4-11(8-28)5-13(6-12)19-26-27-20(30-19)24-16-3-2-15-14(17(16)21)7-22-25-15/h2-7,10,28H,8-9H2,1H3,(H,22,25)(H,24,27).

What are the key properties of [3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]methanol?

[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]methanol has a molecular weight of 456.98 g/mol, XLogP of 4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)phenyl]methanol is sourced from PubChem (CID 140935149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).