tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-hydroxypropan-2-yl]carbamate

C36H47Cl2F2N6O9PS2 — CID 91348444

About tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-hydroxypropan-2-yl]carbamate

tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-hydroxypropan-2-yl]carbamate (PubChem CID 91348444) has the molecular formula C36H47Cl2F2N6O9PS2 and a molecular weight of 911.81 g/mol. Its IUPAC name is tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-hydroxypropan-2-yl]carbamate
• PubChem CID: 91348444
• Molecular Formula: C36H47Cl2F2N6O9PS2
• Molecular Weight: 911.81 g/mol
• Exact Mass: 910.19
• IUPAC Name: tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-hydroxypropan-2-yl]carbamate
• SMILES: Cc1nnc(-c2cc(F)c(OCC(CO)NC(=O)OC(C)(C)C)cc2Cl)s1.Cc1nnc(-c2cc(F)c(OCC(COP(C)(C)=O)NC(=O)OC(C)(C)C)cc2Cl)s1
• InChI: InChI=1S/C19H26ClFN3O5PS.C17H21ClFN3O4S/c1-11-23-24-17(31-11)13-7-15(21)16(8-14(13)20)27-9-12(10-28-30(5,6)26)22-18(25)29-19(2,3)4;1-9-21-22-15(27-9)11-5-13(19)14(6-12(11)18)25-8-10(7-23)20-16(24)26-17(2,3)4/h7-8,12H,9-10H2,1-6H3,(H,22,25);5-6,10,23H,7-8H2,1-4H3,(H,20,24)
• InChIKey: BHYOECFSCTYEBD-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 193.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.81
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-hydroxypropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-hydroxypropan-2-yl]carbamate (CID 91348444) is tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-hydroxypropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-hydroxypropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-hydroxypropan-2-yl]carbamate is Cc1nnc(-c2cc(F)c(OCC(CO)NC(=O)OC(C)(C)C)cc2Cl)s1.Cc1nnc(-c2cc(F)c(OCC(COP(C)(C)=O)NC(=O)OC(C)(C)C)cc2Cl)s1.

What is the InChIKey of tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-hydroxypropan-2-yl]carbamate?

The InChIKey is BHYOECFSCTYEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClFN3O5PS.C17H21ClFN3O4S/c1-11-23-24-17(31-11)13-7-15(21)16(8-14(13)20)27-9-12(10-28-30(5,6)26)22-18(25)29-19(2,3)4;1-9-21-22-15(27-9)11-5-13(19)14(6-12(11)18)25-8-10(7-23)20-16(24)26-17(2,3)4/h7-8,12H,9-10H2,1-6H3,(H,22,25);5-6,10,23H,7-8H2,1-4H3,(H,20,24).

What are the key properties of tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-hydroxypropan-2-yl]carbamate?

tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-hydroxypropan-2-yl]carbamate has a molecular weight of 911.81 g/mol, XLogP of 8.70, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-dimethylphosphoryloxypropan-2-yl]carbamate;tert-butyl N-[1-[5-chloro-2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 91348444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).