ethyl 2-[5,7-dimethyl-2-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate

C20H19N3O5S2 — CID 41204474

IUPACethyl 2-[5,7-dimethyl-2-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)/C=C/c2ccc([N+](=O)[O-])s2)sc2c(C)cc(C)cc21
InChIInChI=1S/C20H19N3O5S2/c1-4-28-18(25)11-22-15-10-12(2)9-13(3)19(15)30-20(22)21-16(24)7-5-14-6-8-17(29-14)23(26)27/h5-10H,4,11H2,1-3H3/b7-5+,21-20-
InChIKeyCVZIBPWEOOWHGU-FVBYVGAJSA-N
MW445.52 g/mol
LogP3.99
Rot. Bonds6

About ethyl 2-[5,7-dimethyl-2-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[5,7-dimethyl-2-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204474) has the molecular formula C20H19N3O5S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is ethyl 2-[5,7-dimethyl-2-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5,7-dimethyl-2-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41204474
Molecular FormulaC20H19N3O5S2
Molecular Weight445.52 g/mol
Exact Mass445.08
IUPAC Nameethyl 2-[5,7-dimethyl-2-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)/C=C/c2ccc([N+](=O)[O-])s2)sc2c(C)cc(C)cc21
InChIInChI=1S/C20H19N3O5S2/c1-4-28-18(25)11-22-15-10-12(2)9-13(3)19(15)30-20(22)21-16(24)7-5-14-6-8-17(29-14)23(26)27/h5-10H,4,11H2,1-3H3/b7-5+,21-20-
InChIKeyCVZIBPWEOOWHGU-FVBYVGAJSA-N
XLogP3.99
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze ethyl 2-[5,7-dimethyl-2-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate 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

ethyl 2-[6-ethoxy-2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927835
ethyl 2-[6-chloro-2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927798
ethyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 43939596
ethyl 3-(2-methoxy-2-oxoethyl)-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylimino]-1,3-benzothiazole-6-carboxylate
CID 4157375
N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 74728951
methyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 43939592
(E)-3-(5-nitrothiophen-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 40612519
ethyl 2-[6-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927761
ethyl 2-[5,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952211
(Z)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 40903143
ethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 74732294
ethyl 2-[2-(4-ethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41204296

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5,7-dimethyl-2-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5,7-dimethyl-2-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 41204474) is ethyl 2-[5,7-dimethyl-2-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5,7-dimethyl-2-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5,7-dimethyl-2-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)/C=C/c2ccc([N+](=O)[O-])s2)sc2c(C)cc(C)cc21.
What is the InChIKey of ethyl 2-[5,7-dimethyl-2-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is CVZIBPWEOOWHGU-FVBYVGAJSA-N. The full InChI is InChI=1S/C20H19N3O5S2/c1-4-28-18(25)11-22-15-10-12(2)9-13(3)19(15)30-20(22)21-16(24)7-5-14-6-8-17(29-14)23(26)27/h5-10H,4,11H2,1-3H3/b7-5+,21-20-.
What are the key properties of ethyl 2-[5,7-dimethyl-2-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[5,7-dimethyl-2-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 445.52 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5,7-dimethyl-2-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).