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

C25H22ClF2N5O2S — CID 144962990

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

(2Z)-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide (PubChem CID 144962990) has the molecular formula C25H22ClF2N5O2S and a molecular weight of 530.00 g/mol. Its IUPAC name is (2Z)-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide.

Molecular Properties

• Compound Name: (2Z)-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide
• PubChem CID: 144962990
• Molecular Formula: C25H22ClF2N5O2S
• Molecular Weight: 530.00 g/mol
• Exact Mass: 529.12
• IUPAC Name: (2Z)-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide
• SMILES: C=C/C=N\C(=C(\C=C)C(=O)Nc1sc(-c2ccncc2)nc1-c1cc(Cl)ccc1OC(F)F)N(C)C
• InChI: InChI=1S/C25H22ClF2N5O2S/c1-5-11-30-21(33(3)4)17(6-2)22(34)32-24-20(31-23(36-24)15-9-12-29-13-10-15)18-14-16(26)7-8-19(18)35-25(27)28/h5-14,25H,1-2H2,3-4H3,(H,32,34)/b21-17+,30-11-
• InChIKey: CQQVEJXGEMOFNV-SBGFLIPFSA-N
• XLogP: 6.28
• TPSA: 79.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.00
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2Z)-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide (CID 144962990) is (2Z)-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide.

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

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

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

The InChIKey is CQQVEJXGEMOFNV-SBGFLIPFSA-N. The full InChI is InChI=1S/C25H22ClF2N5O2S/c1-5-11-30-21(33(3)4)17(6-2)22(34)32-24-20(31-23(36-24)15-9-12-29-13-10-15)18-14-16(26)7-8-19(18)35-25(27)28/h5-14,25H,1-2H2,3-4H3,(H,32,34)/b21-17+,30-11-.

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

(2Z)-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide has a molecular weight of 530.00 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-pyridin-4-yl-1,3-thiazol-5-yl]-2-[dimethylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide is sourced from PubChem (CID 144962990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).