tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(hydroxyamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate

C25H23ClFN3O3S — CID 89186481

IUPACtert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(hydroxyamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2c(-c3cccc(Cl)c3)c(F)c(Cc3ccc(NO)cc3)cc2s1
InChIInChI=1S/C25H23ClFN3O3S/c1-25(2,3)33-24(31)29-23-28-22-19(34-23)13-16(11-14-7-9-18(30-32)10-8-14)21(27)20(22)15-5-4-6-17(26)12-15/h4-10,12-13,30,32H,11H2,1-3H3,(H,28,29,31)
InChIKeyDRSAMFYLTLSTRU-UHFFFAOYSA-N
MW500.00 g/mol
LogP7.49
Rot. Bonds5

About tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(hydroxyamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate

tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(hydroxyamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 89186481) has the molecular formula C25H23ClFN3O3S and a molecular weight of 500.00 g/mol. Its IUPAC name is tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(hydroxyamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(hydroxyamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate
PubChem CID89186481
Molecular FormulaC25H23ClFN3O3S
Molecular Weight500.00 g/mol
Exact Mass499.11
IUPAC Nametert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(hydroxyamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2c(-c3cccc(Cl)c3)c(F)c(Cc3ccc(NO)cc3)cc2s1
InChIInChI=1S/C25H23ClFN3O3S/c1-25(2,3)33-24(31)29-23-28-22-19(34-23)13-16(11-14-7-9-18(30-32)10-8-14)21(27)20(22)15-5-4-6-17(26)12-15/h4-10,12-13,30,32H,11H2,1-3H3,(H,28,29,31)
InChIKeyDRSAMFYLTLSTRU-UHFFFAOYSA-N
XLogP7.49
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.00
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(hydroxyamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(hydroxyamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate (CID 89186481) is tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(hydroxyamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(hydroxyamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(hydroxyamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc2c(-c3cccc(Cl)c3)c(F)c(Cc3ccc(NO)cc3)cc2s1.
What is the InChIKey of tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(hydroxyamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is DRSAMFYLTLSTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O3S/c1-25(2,3)33-24(31)29-23-28-22-19(34-23)13-16(11-14-7-9-18(30-32)10-8-14)21(27)20(22)15-5-4-6-17(26)12-15/h4-10,12-13,30,32H,11H2,1-3H3,(H,28,29,31).
What are the key properties of tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(hydroxyamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate?
tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(hydroxyamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 500.00 g/mol, XLogP of 7.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(hydroxyamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 89186481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).