4-(2,5-dihydroxypyrrol-1-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide

C22H21N3O5S — CID 91896481

IUPAC4-(2,5-dihydroxypyrrol-1-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(-n3c(O)ccc3O)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C22H21N3O5S/c1-4-24-19-15(29-2)9-10-16(30-3)20(19)31-22(24)23-21(28)13-5-7-14(8-6-13)25-17(26)11-12-18(25)27/h5-12,26-27H,4H2,1-3H3/b23-22-
InChIKeyDZLNWMYTHRMRTE-FCQUAONHSA-N
MW439.49 g/mol
LogP3.68
Rot. Bonds5

About 4-(2,5-dihydroxypyrrol-1-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide

4-(2,5-dihydroxypyrrol-1-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 91896481) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 4-(2,5-dihydroxypyrrol-1-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(2,5-dihydroxypyrrol-1-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID91896481
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name4-(2,5-dihydroxypyrrol-1-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(-n3c(O)ccc3O)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C22H21N3O5S/c1-4-24-19-15(29-2)9-10-16(30-3)20(19)31-22(24)23-21(28)13-5-7-14(8-6-13)25-17(26)11-12-18(25)27/h5-12,26-27H,4H2,1-3H3/b23-22-
InChIKeyDZLNWMYTHRMRTE-FCQUAONHSA-N
XLogP3.68
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 2150817
N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide
CID 40885254
4-(benzenesulfonamido)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 121043702
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
CID 40694939
4-[benzyl(methyl)sulfamoyl]-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 4295379
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41005229
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 3560931
N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide
CID 40509807
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-2-phenylacetamide
CID 2151019
3,4,5-triethoxy-N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885456
4-tert-butyl-N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885349
2-chloro-N-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41136983

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dihydroxypyrrol-1-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-(2,5-dihydroxypyrrol-1-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide (CID 91896481) is 4-(2,5-dihydroxypyrrol-1-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(2,5-dihydroxypyrrol-1-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(2,5-dihydroxypyrrol-1-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide is CCn1/c(=N/C(=O)c2ccc(-n3c(O)ccc3O)cc2)sc2c(OC)ccc(OC)c21.
What is the InChIKey of 4-(2,5-dihydroxypyrrol-1-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is DZLNWMYTHRMRTE-FCQUAONHSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-4-24-19-15(29-2)9-10-16(30-3)20(19)31-22(24)23-21(28)13-5-7-14(8-6-13)25-17(26)11-12-18(25)27/h5-12,26-27H,4H2,1-3H3/b23-22-.
What are the key properties of 4-(2,5-dihydroxypyrrol-1-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide?
4-(2,5-dihydroxypyrrol-1-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 439.49 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihydroxypyrrol-1-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 91896481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).