5-bromo-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide

C17H17BrN2O3S2 — CID 40886494

IUPAC5-bromo-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
SMILESCCOc1cccc2s/c(=N\C(=O)c3ccc(Br)s3)n(CCOC)c12
InChIInChI=1S/C17H17BrN2O3S2/c1-3-23-11-5-4-6-12-15(11)20(9-10-22-2)17(25-12)19-16(21)13-7-8-14(18)24-13/h4-8H,3,9-10H2,1-2H3/b19-17-
InChIKeyIEVOSEMRTBQZNT-ZPHPHTNESA-N
MW441.37 g/mol
LogP4.31
Rot. Bonds6

About 5-bromo-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide

5-bromo-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide (PubChem CID 40886494) has the molecular formula C17H17BrN2O3S2 and a molecular weight of 441.37 g/mol. Its IUPAC name is 5-bromo-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
PubChem CID40886494
Molecular FormulaC17H17BrN2O3S2
Molecular Weight441.37 g/mol
Exact Mass439.99
IUPAC Name5-bromo-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
SMILESCCOc1cccc2s/c(=N\C(=O)c3ccc(Br)s3)n(CCOC)c12
InChIInChI=1S/C17H17BrN2O3S2/c1-3-23-11-5-4-6-12-15(11)20(9-10-22-2)17(25-12)19-16(21)13-7-8-14(18)24-13/h4-8H,3,9-10H2,1-2H3/b19-17-
InChIKeyIEVOSEMRTBQZNT-ZPHPHTNESA-N
XLogP4.31
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
CID 40886496
N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 40888430
N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide
CID 40886407
4-benzyl-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43938807
N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 7541320
2,6-dimethoxy-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 7153141
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4102084
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 3568892
N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 40888516
N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 7153310
methyl 4-[(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 41001377
3,5-dichloro-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41202522

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide (CID 40886494) is 5-bromo-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide is CCOc1cccc2s/c(=N\C(=O)c3ccc(Br)s3)n(CCOC)c12.
What is the InChIKey of 5-bromo-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide?
The InChIKey is IEVOSEMRTBQZNT-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H17BrN2O3S2/c1-3-23-11-5-4-6-12-15(11)20(9-10-22-2)17(25-12)19-16(21)13-7-8-14(18)24-13/h4-8H,3,9-10H2,1-2H3/b19-17-.
What are the key properties of 5-bromo-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide?
5-bromo-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide has a molecular weight of 441.37 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide is sourced from PubChem (CID 40886494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).