(Z)-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide

C17H12F2N2OS — CID 40885580

IUPAC(Z)-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
SMILESCn1/c(=N/C(=O)/C=C\c2ccccc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C17H12F2N2OS/c1-21-16-13(19)9-12(18)10-14(16)23-17(21)20-15(22)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7-,20-17-
InChIKeyQHVHFVLLFBFTHG-URFNIMRFSA-N
MW330.36 g/mol
LogP3.66
Rot. Bonds2

About (Z)-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide

(Z)-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide (PubChem CID 40885580) has the molecular formula C17H12F2N2OS and a molecular weight of 330.36 g/mol. Its IUPAC name is (Z)-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
PubChem CID40885580
Molecular FormulaC17H12F2N2OS
Molecular Weight330.36 g/mol
Exact Mass330.06
IUPAC Name(Z)-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
SMILESCn1/c(=N/C(=O)/C=C\c2ccccc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C17H12F2N2OS/c1-21-16-13(19)9-12(18)10-14(16)23-17(21)20-15(22)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7-,20-17-
InChIKeyQHVHFVLLFBFTHG-URFNIMRFSA-N
XLogP3.66
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 40885581
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 3654209
(E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 40927847
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 3546243
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151023
(E)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 40613007
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 5083424
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2,5-dimethylbenzamide
CID 40885678
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 4258451
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide
CID 40885597
(E)-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 2329553
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)pentanamide
CID 2151120

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
The IUPAC name of (Z)-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide (CID 40885580) is (Z)-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide.
What is the SMILES notation for (Z)-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
The canonical SMILES for (Z)-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide is Cn1/c(=N/C(=O)/C=C\c2ccccc2)sc2cc(F)cc(F)c21.
What is the InChIKey of (Z)-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
The InChIKey is QHVHFVLLFBFTHG-URFNIMRFSA-N. The full InChI is InChI=1S/C17H12F2N2OS/c1-21-16-13(19)9-12(18)10-14(16)23-17(21)20-15(22)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7-,20-17-.
What are the key properties of (Z)-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
(Z)-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide has a molecular weight of 330.36 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide is sourced from PubChem (CID 40885580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).