ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)benzo[g][1,3]benzothiazol-3-yl]acetate

C23H17N3O3S2 — CID 41204455

IUPACethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)benzo[g][1,3]benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2c3ccccc3ccc21
InChIInChI=1S/C23H17N3O3S2/c1-2-29-20(27)12-26-18-10-8-14-5-3-4-6-16(14)21(18)31-23(26)25-22(28)15-7-9-17-19(11-15)30-13-24-17/h3-11,13H,2,12H2,1H3/b25-23-
InChIKeyIPSQADHJBWHJOC-BZZOAKBMSA-N
MW447.54 g/mol
LogP4.77
Rot. Bonds4

About ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)benzo[g][1,3]benzothiazol-3-yl]acetate

ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)benzo[g][1,3]benzothiazol-3-yl]acetate (PubChem CID 41204455) has the molecular formula C23H17N3O3S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)benzo[g][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)benzo[g][1,3]benzothiazol-3-yl]acetate
PubChem CID41204455
Molecular FormulaC23H17N3O3S2
Molecular Weight447.54 g/mol
Exact Mass447.07
IUPAC Nameethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)benzo[g][1,3]benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2c3ccccc3ccc21
InChIInChI=1S/C23H17N3O3S2/c1-2-29-20(27)12-26-18-10-8-14-5-3-4-6-16(14)21(18)31-23(26)25-22(28)15-7-9-17-19(11-15)30-13-24-17/h3-11,13H,2,12H2,1H3/b25-23-
InChIKeyIPSQADHJBWHJOC-BZZOAKBMSA-N
XLogP4.77
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41203653
ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4638667
ethyl 2-[2-(5-bromothiophene-2-carbonyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941515
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41204039
methyl 2-[2-(3-methylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41204527
ethyl 2-[2-(2-methoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 42387750
methyl 2-[2-(3,4,5-triethoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41205061
N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 4111203
ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941823
ethyl 2-[2-(2-phenoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941889
ethyl 2-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941705
N-(3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 41006437

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)benzo[g][1,3]benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)benzo[g][1,3]benzothiazol-3-yl]acetate (CID 41204455) is ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)benzo[g][1,3]benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)benzo[g][1,3]benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)benzo[g][1,3]benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2c3ccccc3ccc21.
What is the InChIKey of ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)benzo[g][1,3]benzothiazol-3-yl]acetate?
The InChIKey is IPSQADHJBWHJOC-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H17N3O3S2/c1-2-29-20(27)12-26-18-10-8-14-5-3-4-6-16(14)21(18)31-23(26)25-22(28)15-7-9-17-19(11-15)30-13-24-17/h3-11,13H,2,12H2,1H3/b25-23-.
What are the key properties of ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)benzo[g][1,3]benzothiazol-3-yl]acetate?
ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)benzo[g][1,3]benzothiazol-3-yl]acetate has a molecular weight of 447.54 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)benzo[g][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).