ethyl 2-[2-(3-chlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate

C18H14ClFN2O3S — CID 4098317

IUPACethyl 2-[2-(3-chlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccc(Cl)c2)sc2cccc(F)c21
InChIInChI=1S/C18H14ClFN2O3S/c1-2-25-15(23)10-22-16-13(20)7-4-8-14(16)26-18(22)21-17(24)11-5-3-6-12(19)9-11/h3-9H,2,10H2,1H3/b21-18-
InChIKeyCXVONKIRSDOSMH-UZYVYHOESA-N
MW392.84 g/mol
LogP3.80
Rot. Bonds4

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

ethyl 2-[2-(3-chlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 4098317) has the molecular formula C18H14ClFN2O3S and a molecular weight of 392.84 g/mol. Its IUPAC name is ethyl 2-[2-(3-chlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-chlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
PubChem CID4098317
Molecular FormulaC18H14ClFN2O3S
Molecular Weight392.84 g/mol
Exact Mass392.04
IUPAC Nameethyl 2-[2-(3-chlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccc(Cl)c2)sc2cccc(F)c21
InChIInChI=1S/C18H14ClFN2O3S/c1-2-25-15(23)10-22-16-13(20)7-4-8-14(16)26-18(22)21-17(24)11-5-3-6-12(19)9-11/h3-9H,2,10H2,1H3/b21-18-
InChIKeyCXVONKIRSDOSMH-UZYVYHOESA-N
XLogP3.80
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-(3-chlorobenzoyl)imino-4-fluoro-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-[4-chloro-2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203652
ethyl 2-[4-fluoro-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694968
ethyl 2-[2-(2,4-dichlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5215098
ethyl 2-[4-fluoro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4098313
ethyl 2-[2-(4-bromobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4098442
ethyl 2-[2-[4-(dimethylamino)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4111912
ethyl 2-[4-fluoro-2-(4-propan-2-ylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41127133
ethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate
CID 3497142
ethyl 2-[4-fluoro-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41148897
ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16952404
ethyl 2-[4,5-dichloro-2-(3-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203607
ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203959

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-chlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(3-chlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate (CID 4098317) is ethyl 2-[2-(3-chlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3-chlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3-chlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cccc(Cl)c2)sc2cccc(F)c21.
What is the InChIKey of ethyl 2-[2-(3-chlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is CXVONKIRSDOSMH-UZYVYHOESA-N. The full InChI is InChI=1S/C18H14ClFN2O3S/c1-2-25-15(23)10-22-16-13(20)7-4-8-14(16)26-18(22)21-17(24)11-5-3-6-12(19)9-11/h3-9H,2,10H2,1H3/b21-18-.
What are the key properties of ethyl 2-[2-(3-chlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(3-chlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 392.84 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-chlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4098317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).