(4-nitrophenyl) N-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate

C20H13F2N5O4S — CID 142682017

About (4-nitrophenyl) N-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate

(4-nitrophenyl) N-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate (PubChem CID 142682017) has the molecular formula C20H13F2N5O4S and a molecular weight of 457.42 g/mol. Its IUPAC name is (4-nitrophenyl) N-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate.

Molecular Properties

• Compound Name: (4-nitrophenyl) N-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate
• PubChem CID: 142682017
• Molecular Formula: C20H13F2N5O4S
• Molecular Weight: 457.42 g/mol
• Exact Mass: 457.07
• IUPAC Name: (4-nitrophenyl) N-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate
• SMILES: CN(c1ccc2nc(NC(=O)Oc3ccc([N+](=O)[O-])cc3)sc2n1)c1ccc(F)cc1F
• InChI: InChI=1S/C20H13F2N5O4S/c1-26(16-8-2-11(21)10-14(16)22)17-9-7-15-18(24-17)32-19(23-15)25-20(28)31-13-5-3-12(4-6-13)27(29)30/h2-10H,1H3,(H,23,25,28)
• InChIKey: LFUIYWNANVLLCC-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 110.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.42
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate?

The IUPAC name of (4-nitrophenyl) N-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate (CID 142682017) is (4-nitrophenyl) N-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate.

What is the SMILES notation for (4-nitrophenyl) N-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate?

The canonical SMILES for (4-nitrophenyl) N-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate is CN(c1ccc2nc(NC(=O)Oc3ccc([N+](=O)[O-])cc3)sc2n1)c1ccc(F)cc1F.

What is the InChIKey of (4-nitrophenyl) N-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate?

The InChIKey is LFUIYWNANVLLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N5O4S/c1-26(16-8-2-11(21)10-14(16)22)17-9-7-15-18(24-17)32-19(23-15)25-20(28)31-13-5-3-12(4-6-13)27(29)30/h2-10H,1H3,(H,23,25,28).

What are the key properties of (4-nitrophenyl) N-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate?

(4-nitrophenyl) N-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate has a molecular weight of 457.42 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) N-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate is sourced from PubChem (CID 142682017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).