1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea

C29H27ClN6O3S — CID 18449847

About 1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea

1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea (PubChem CID 18449847) has the molecular formula C29H27ClN6O3S and a molecular weight of 575.09 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
• PubChem CID: 18449847
• Molecular Formula: C29H27ClN6O3S
• Molecular Weight: 575.09 g/mol
• Exact Mass: 574.16
• IUPAC Name: 1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(Cn3c(=O)sn(-c4ccccc4)c3=O)c2)n1
• InChI: InChI=1S/C29H27ClN6O3S/c1-29(2,3)24-17-25(32-26(37)31-21-14-12-20(30)13-15-21)35(33-24)23-11-7-8-19(16-23)18-34-27(38)36(40-28(34)39)22-9-5-4-6-10-22/h4-17H,18H2,1-3H3,(H2,31,32,37)
• InChIKey: PUGSIUCPMKGQIV-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 102.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.09
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?

The IUPAC name of 1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea (CID 18449847) is 1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea.

What is the SMILES notation for 1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?

The canonical SMILES for 1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(Cn3c(=O)sn(-c4ccccc4)c3=O)c2)n1.

What is the InChIKey of 1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?

The InChIKey is PUGSIUCPMKGQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6O3S/c1-29(2,3)24-17-25(32-26(37)31-21-14-12-20(30)13-15-21)35(33-24)23-11-7-8-19(16-23)18-34-27(38)36(40-28(34)39)22-9-5-4-6-10-22/h4-17H,18H2,1-3H3,(H2,31,32,37).

What are the key properties of 1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?

1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea has a molecular weight of 575.09 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 18449847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).