N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide

C17H14F2N2O2S2 — CID 4258451

IUPACN-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
SMILESCOCCn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(F)cc(F)c21
InChIInChI=1S/C17H14F2N2O2S2/c1-23-7-6-21-16-13(19)9-11(18)10-14(16)25-17(21)20-15(22)5-4-12-3-2-8-24-12/h2-5,8-10H,6-7H2,1H3/b5-4?,20-17-
InChIKeyZJCPPTIKOWCGFE-AFABCKLRSA-N
MW380.44 g/mol
LogP3.83
Rot. Bonds5

About N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide

N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide (PubChem CID 4258451) has the molecular formula C17H14F2N2O2S2 and a molecular weight of 380.44 g/mol. Its IUPAC name is N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
PubChem CID4258451
Molecular FormulaC17H14F2N2O2S2
Molecular Weight380.44 g/mol
Exact Mass380.05
IUPAC NameN-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
SMILESCOCCn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(F)cc(F)c21
InChIInChI=1S/C17H14F2N2O2S2/c1-23-7-6-21-16-13(19)9-11(18)10-14(16)25-17(21)20-15(22)5-4-12-3-2-8-24-12/h2-5,8-10H,6-7H2,1H3/b5-4?,20-17-
InChIKeyZJCPPTIKOWCGFE-AFABCKLRSA-N
XLogP3.83
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide (CID 4258451) is N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide is COCCn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(F)cc(F)c21.
What is the InChIKey of N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is ZJCPPTIKOWCGFE-AFABCKLRSA-N. The full InChI is InChI=1S/C17H14F2N2O2S2/c1-23-7-6-21-16-13(19)9-11(18)10-14(16)25-17(21)20-15(22)5-4-12-3-2-8-24-12/h2-5,8-10H,6-7H2,1H3/b5-4?,20-17-.
What are the key properties of N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 380.44 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 4258451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).