N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide

C16H13FN2OS2 — CID 5212529

IUPACN-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
SMILESCCn1/c(=N/C(=O)C=Cc2cccs2)sc2cccc(F)c21
InChIInChI=1S/C16H13FN2OS2/c1-2-19-15-12(17)6-3-7-13(15)22-16(19)18-14(20)9-8-11-5-4-10-21-11/h3-10H,2H2,1H3/b9-8?,18-16-
InChIKeyINZGQGYHTKSVFK-FTXWXEGRSA-N
MW332.43 g/mol
LogP4.06
Rot. Bonds3

About N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide

N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide (PubChem CID 5212529) has the molecular formula C16H13FN2OS2 and a molecular weight of 332.43 g/mol. Its IUPAC name is N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
PubChem CID5212529
Molecular FormulaC16H13FN2OS2
Molecular Weight332.43 g/mol
Exact Mass332.05
IUPAC NameN-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
SMILESCCn1/c(=N/C(=O)C=Cc2cccs2)sc2cccc(F)c21
InChIInChI=1S/C16H13FN2OS2/c1-2-19-15-12(17)6-3-7-13(15)22-16(19)18-14(20)9-8-11-5-4-10-21-11/h3-10H,2H2,1H3/b9-8?,18-16-
InChIKeyINZGQGYHTKSVFK-FTXWXEGRSA-N
XLogP4.06
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 71962566
(Z)-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 40885609
(E)-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 7152448
ethyl 2-[4-chloro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 78706665
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 4258451
(E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 7141537
N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 78453972
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 4157826
N-(6-acetamido-3-ethyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 5098572
(E)-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 7152752
(E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 40885581
methyl 2-[4-fluoro-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40612351

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide (CID 5212529) is N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide is CCn1/c(=N/C(=O)C=Cc2cccs2)sc2cccc(F)c21.
What is the InChIKey of N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is INZGQGYHTKSVFK-FTXWXEGRSA-N. The full InChI is InChI=1S/C16H13FN2OS2/c1-2-19-15-12(17)6-3-7-13(15)22-16(19)18-14(20)9-8-11-5-4-10-21-11/h3-10H,2H2,1H3/b9-8?,18-16-.
What are the key properties of N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 332.43 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 5212529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).