ethyl 2-[4-ethoxy-2-(2-iodobenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C20H19IN2O4S — CID 41204347

IUPACethyl 2-[4-ethoxy-2-(2-iodobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccccc2I)sc2cccc(OCC)c21
InChIInChI=1S/C20H19IN2O4S/c1-3-26-15-10-7-11-16-18(15)23(12-17(24)27-4-2)20(28-16)22-19(25)13-8-5-6-9-14(13)21/h5-11H,3-4,12H2,1-2H3/b22-20-
InChIKeyYVFPUDLRSWTBIE-XDOYNYLZSA-N
MW510.35 g/mol
LogP4.01
Rot. Bonds6

About ethyl 2-[4-ethoxy-2-(2-iodobenzoyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4-ethoxy-2-(2-iodobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204347) has the molecular formula C20H19IN2O4S and a molecular weight of 510.35 g/mol. Its IUPAC name is ethyl 2-[4-ethoxy-2-(2-iodobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-ethoxy-2-(2-iodobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41204347
Molecular FormulaC20H19IN2O4S
Molecular Weight510.35 g/mol
Exact Mass510.01
IUPAC Nameethyl 2-[4-ethoxy-2-(2-iodobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccccc2I)sc2cccc(OCC)c21
InChIInChI=1S/C20H19IN2O4S/c1-3-26-15-10-7-11-16-18(15)23(12-17(24)27-4-2)20(28-16)22-19(25)13-8-5-6-9-14(13)21/h5-11H,3-4,12H2,1-2H3/b22-20-
InChIKeyYVFPUDLRSWTBIE-XDOYNYLZSA-N
XLogP4.01
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.35
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-ethoxy-2-(2-iodobenzoyl)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-[2-(2-bromobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41203742
methyl 2-[4-ethoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153743
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204423
ethyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 41204258
ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41203689
N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 40888430
ethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 41204310
methyl 2-(2-acetylimino-4-ethoxy-1,3-benzothiazol-3-yl)acetate
CID 7153575
methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204638
2-iodo-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944458
2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40886135
methyl 2-[4-methoxy-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153753

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-ethoxy-2-(2-iodobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-ethoxy-2-(2-iodobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41204347) is ethyl 2-[4-ethoxy-2-(2-iodobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-ethoxy-2-(2-iodobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-ethoxy-2-(2-iodobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2I)sc2cccc(OCC)c21.
What is the InChIKey of ethyl 2-[4-ethoxy-2-(2-iodobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is YVFPUDLRSWTBIE-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19IN2O4S/c1-3-26-15-10-7-11-16-18(15)23(12-17(24)27-4-2)20(28-16)22-19(25)13-8-5-6-9-14(13)21/h5-11H,3-4,12H2,1-2H3/b22-20-.
What are the key properties of ethyl 2-[4-ethoxy-2-(2-iodobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[4-ethoxy-2-(2-iodobenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 510.35 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-ethoxy-2-(2-iodobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).