ethyl 2-[5,6-dimethyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate

C18H18N2O3S2 — CID 7525017

IUPACethyl 2-[5,6-dimethyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccs2)sc2cc(C)c(C)cc21
InChIInChI=1S/C18H18N2O3S2/c1-4-23-16(21)10-20-13-8-11(2)12(3)9-15(13)25-18(20)19-17(22)14-6-5-7-24-14/h5-9H,4,10H2,1-3H3/b19-18-
InChIKeyLGZVJELTCDSXHG-HNENSFHCSA-N
MW374.49 g/mol
LogP3.69
Rot. Bonds4

About ethyl 2-[5,6-dimethyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate

ethyl 2-[5,6-dimethyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 7525017) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is ethyl 2-[5,6-dimethyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5,6-dimethyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID7525017
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC Nameethyl 2-[5,6-dimethyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccs2)sc2cc(C)c(C)cc21
InChIInChI=1S/C18H18N2O3S2/c1-4-23-16(21)10-20-13-8-11(2)12(3)9-15(13)25-18(20)19-17(22)14-6-5-7-24-14/h5-9H,4,10H2,1-3H3/b19-18-
InChIKeyLGZVJELTCDSXHG-HNENSFHCSA-N
XLogP3.69
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[5,6-dimethyl-2-(thiophene-2-carbonylimino)-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-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 3410219
ethyl 2-[2-(2,6-difluorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102509
ethyl 2-[2-(4-tert-butylbenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43980021
ethyl 2-[2-(3-methoxybenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40697718
ethyl 3-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8612750
ethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8613059
ethyl 2-[5,6-dimethyl-2-(3-phenylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 74746923
ethyl 2-[5,6-dimethyl-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43980437
ethyl 2-[5,6-dimethyl-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41148323
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4161916
ethyl 2-[2-(3-methoxy-1-methylpyrazole-4-carbonyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43980424
N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 7540565

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5,6-dimethyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5,6-dimethyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate (CID 7525017) is ethyl 2-[5,6-dimethyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5,6-dimethyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5,6-dimethyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cccs2)sc2cc(C)c(C)cc21.
What is the InChIKey of ethyl 2-[5,6-dimethyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is LGZVJELTCDSXHG-HNENSFHCSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-4-23-16(21)10-20-13-8-11(2)12(3)9-15(13)25-18(20)19-17(22)14-6-5-7-24-14/h5-9H,4,10H2,1-3H3/b19-18-.
What are the key properties of ethyl 2-[5,6-dimethyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[5,6-dimethyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 374.49 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5,6-dimethyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 7525017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).