(2Z)-2-[amino(methylamino)methylidene]-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]but-3-enamide

C21H18ClF2N5O2S — CID 118533828

About (2Z)-2-[amino(methylamino)methylidene]-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]but-3-enamide

(2Z)-2-[amino(methylamino)methylidene]-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]but-3-enamide (PubChem CID 118533828) has the molecular formula C21H18ClF2N5O2S and a molecular weight of 477.92 g/mol. Its IUPAC name is (2Z)-2-[amino(methylamino)methylidene]-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]but-3-enamide.

Molecular Properties

• Compound Name: (2Z)-2-[amino(methylamino)methylidene]-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]but-3-enamide
• PubChem CID: 118533828
• Molecular Formula: C21H18ClF2N5O2S
• Molecular Weight: 477.92 g/mol
• Exact Mass: 477.08
• IUPAC Name: (2Z)-2-[amino(methylamino)methylidene]-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]but-3-enamide
• SMILES: C=C/C(C(=O)Nc1sc(-c2ccncc2)nc1-c1cc(Cl)ccc1OC(F)F)=C(\N)NC
• InChI: InChI=1S/C21H18ClF2N5O2S/c1-3-13(17(25)26-2)18(30)29-20-16(28-19(32-20)11-6-8-27-9-7-11)14-10-12(22)4-5-15(14)31-21(23)24/h3-10,21,26H,1,25H2,2H3,(H,29,30)/b17-13-
• InChIKey: LAEFBVYHCCMRGV-LGMDPLHJSA-N
• XLogP: 4.64
• TPSA: 102.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.92
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[amino(methylamino)methylidene]-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]but-3-enamide?

The IUPAC name of (2Z)-2-[amino(methylamino)methylidene]-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]but-3-enamide (CID 118533828) is (2Z)-2-[amino(methylamino)methylidene]-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]but-3-enamide.

What is the SMILES notation for (2Z)-2-[amino(methylamino)methylidene]-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]but-3-enamide?

The canonical SMILES for (2Z)-2-[amino(methylamino)methylidene]-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]but-3-enamide is C=C/C(C(=O)Nc1sc(-c2ccncc2)nc1-c1cc(Cl)ccc1OC(F)F)=C(\N)NC.

What is the InChIKey of (2Z)-2-[amino(methylamino)methylidene]-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]but-3-enamide?

The InChIKey is LAEFBVYHCCMRGV-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H18ClF2N5O2S/c1-3-13(17(25)26-2)18(30)29-20-16(28-19(32-20)11-6-8-27-9-7-11)14-10-12(22)4-5-15(14)31-21(23)24/h3-10,21,26H,1,25H2,2H3,(H,29,30)/b17-13-.

What are the key properties of (2Z)-2-[amino(methylamino)methylidene]-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]but-3-enamide?

(2Z)-2-[amino(methylamino)methylidene]-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]but-3-enamide has a molecular weight of 477.92 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[amino(methylamino)methylidene]-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]but-3-enamide is sourced from PubChem (CID 118533828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).