(E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide

C16H11F2N3O3S2 — CID 40885674

IUPAC(E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESCCn1/c(=N/C(=O)/C=C/c2ccc([N+](=O)[O-])s2)sc2cc(F)cc(F)c21
InChIInChI=1S/C16H11F2N3O3S2/c1-2-20-15-11(18)7-9(17)8-12(15)26-16(20)19-13(22)5-3-10-4-6-14(25-10)21(23)24/h3-8H,2H2,1H3/b5-3+,19-16-
InChIKeyRSPFGBCKRVOPCR-MYMQXPBGSA-N
MW395.41 g/mol
LogP4.11
Rot. Bonds4

About (E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide

(E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide (PubChem CID 40885674) has the molecular formula C16H11F2N3O3S2 and a molecular weight of 395.41 g/mol. Its IUPAC name is (E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
PubChem CID40885674
Molecular FormulaC16H11F2N3O3S2
Molecular Weight395.41 g/mol
Exact Mass395.02
IUPAC Name(E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESCCn1/c(=N/C(=O)/C=C/c2ccc([N+](=O)[O-])s2)sc2cc(F)cc(F)c21
InChIInChI=1S/C16H11F2N3O3S2/c1-2-20-15-11(18)7-9(17)8-12(15)26-16(20)19-13(22)5-3-10-4-6-14(25-10)21(23)24/h3-8H,2H2,1H3/b5-3+,19-16-
InChIKeyRSPFGBCKRVOPCR-MYMQXPBGSA-N
XLogP4.11
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 43943581
(E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 40885581
ethyl 2-[4,6-difluoro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927875
N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 74728951
(E)-3-(5-nitrothiophen-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 40612519
N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2151038
(Z)-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 40885609
ethyl 2-[6-chloro-2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927798
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 5044001
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
(Z)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 43942476

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide (CID 40885674) is (E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide is CCn1/c(=N/C(=O)/C=C/c2ccc([N+](=O)[O-])s2)sc2cc(F)cc(F)c21.
What is the InChIKey of (E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The InChIKey is RSPFGBCKRVOPCR-MYMQXPBGSA-N. The full InChI is InChI=1S/C16H11F2N3O3S2/c1-2-20-15-11(18)7-9(17)8-12(15)26-16(20)19-13(22)5-3-10-4-6-14(25-10)21(23)24/h3-8H,2H2,1H3/b5-3+,19-16-.
What are the key properties of (E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
(E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide has a molecular weight of 395.41 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 40885674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).