methyl 2-[2-(3,4,5-triethoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate

C27H28N2O6S — CID 41205061

IUPACmethyl 2-[2-(3,4,5-triethoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
SMILESCCOc1cc(C(=O)/N=c2\sc3c4ccccc4ccc3n2CC(=O)OC)cc(OCC)c1OCC
InChIInChI=1S/C27H28N2O6S/c1-5-33-21-14-18(15-22(34-6-2)24(21)35-7-3)26(31)28-27-29(16-23(30)32-4)20-13-12-17-10-8-9-11-19(17)25(20)36-27/h8-15H,5-7,16H2,1-4H3/b28-27-
InChIKeyHGBNMPZVECYGET-DQSJHHFOSA-N
MW508.60 g/mol
LogP4.97
Rot. Bonds9

About methyl 2-[2-(3,4,5-triethoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate

methyl 2-[2-(3,4,5-triethoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate (PubChem CID 41205061) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is methyl 2-[2-(3,4,5-triethoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3,4,5-triethoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
PubChem CID41205061
Molecular FormulaC27H28N2O6S
Molecular Weight508.60 g/mol
Exact Mass508.17
IUPAC Namemethyl 2-[2-(3,4,5-triethoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
SMILESCCOc1cc(C(=O)/N=c2\sc3c4ccccc4ccc3n2CC(=O)OC)cc(OCC)c1OCC
InChIInChI=1S/C27H28N2O6S/c1-5-33-21-14-18(15-22(34-6-2)24(21)35-7-3)26(31)28-27-29(16-23(30)32-4)20-13-12-17-10-8-9-11-19(17)25(20)36-27/h8-15H,5-7,16H2,1-4H3/b28-27-
InChIKeyHGBNMPZVECYGET-DQSJHHFOSA-N
XLogP4.97
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[2-(3-methylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41204527
methyl 2-[2-[4-[4-[[3-(2-methoxy-2-oxoethyl)benzo[g][1,3]benzothiazol-2-ylidene]carbamoyl]phenoxy]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43942350
methyl 2-[2-(2,5-dimethylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41235017
ethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41203653
ethyl 2-[2-(2-methoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 42387750
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41204039
ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)benzo[g][1,3]benzothiazol-3-yl]acetate
CID 41204455
3,4,5-trimethoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 2151306
3,4,5-triethoxy-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide
CID 5016322
methyl 2-(3,4-diethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43939767
ethyl 2-[2-(5-bromothiophene-2-carbonyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941515
ethyl 2-[2-(2-phenoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941889

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,4,5-triethoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(3,4,5-triethoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate (CID 41205061) is methyl 2-[2-(3,4,5-triethoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3,4,5-triethoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(3,4,5-triethoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate is CCOc1cc(C(=O)/N=c2\sc3c4ccccc4ccc3n2CC(=O)OC)cc(OCC)c1OCC.
What is the InChIKey of methyl 2-[2-(3,4,5-triethoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
The InChIKey is HGBNMPZVECYGET-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H28N2O6S/c1-5-33-21-14-18(15-22(34-6-2)24(21)35-7-3)26(31)28-27-29(16-23(30)32-4)20-13-12-17-10-8-9-11-19(17)25(20)36-27/h8-15H,5-7,16H2,1-4H3/b28-27-.
What are the key properties of methyl 2-[2-(3,4,5-triethoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate?
methyl 2-[2-(3,4,5-triethoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate has a molecular weight of 508.60 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,4,5-triethoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 41205061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).