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

C17H11F2N3O3S2 — CID 43943581

IUPAC(E)-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESC=CCn1/c(=N/C(=O)/C=C/c2ccc([N+](=O)[O-])s2)sc2cc(F)cc(F)c21
InChIInChI=1S/C17H11F2N3O3S2/c1-2-7-21-16-12(19)8-10(18)9-13(16)27-17(21)20-14(23)5-3-11-4-6-15(26-11)22(24)25/h2-6,8-9H,1,7H2/b5-3+,20-17-
InChIKeyIOYUMFFPWUTPIO-MJFSOXTRSA-N
MW407.42 g/mol
LogP4.28
Rot. Bonds5

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

(E)-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide (PubChem CID 43943581) has the molecular formula C17H11F2N3O3S2 and a molecular weight of 407.42 g/mol. Its IUPAC name is (E)-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
PubChem CID43943581
Molecular FormulaC17H11F2N3O3S2
Molecular Weight407.42 g/mol
Exact Mass407.02
IUPAC Name(E)-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESC=CCn1/c(=N/C(=O)/C=C/c2ccc([N+](=O)[O-])s2)sc2cc(F)cc(F)c21
InChIInChI=1S/C17H11F2N3O3S2/c1-2-7-21-16-12(19)8-10(18)9-13(16)27-17(21)20-14(23)5-3-11-4-6-15(26-11)22(24)25/h2-6,8-9H,1,7H2/b5-3+,20-17-
InChIKeyIOYUMFFPWUTPIO-MJFSOXTRSA-N
XLogP4.28
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 40885674
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 5044001
(Z)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 43942476
N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 74728951
2,4-dichloro-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3611708
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 4152860
(E)-3-(5-nitrothiophen-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 40612519
ethyl 2-[4,6-difluoro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927875
(E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 40885581
3-(5-nitrothiophen-2-yl)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 4107430
2-benzylsulfanyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523511
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 4198305

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide (CID 43943581) is (E)-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide is C=CCn1/c(=N/C(=O)/C=C/c2ccc([N+](=O)[O-])s2)sc2cc(F)cc(F)c21.
What is the InChIKey of (E)-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The InChIKey is IOYUMFFPWUTPIO-MJFSOXTRSA-N. The full InChI is InChI=1S/C17H11F2N3O3S2/c1-2-7-21-16-12(19)8-10(18)9-13(16)27-17(21)20-14(23)5-3-11-4-6-15(26-11)22(24)25/h2-6,8-9H,1,7H2/b5-3+,20-17-.
What are the key properties of (E)-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
(E)-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide has a molecular weight of 407.42 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 43943581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).