3,4,5-triethoxy-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide

C25H26N2O4S — CID 5016322

IUPAC3,4,5-triethoxy-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide
SMILESCCOc1cc(C(=O)/N=c2\sc3ccc4ccccc4c3n2C)cc(OCC)c1OCC
InChIInChI=1S/C25H26N2O4S/c1-5-29-19-14-17(15-20(30-6-2)23(19)31-7-3)24(28)26-25-27(4)22-18-11-9-8-10-16(18)12-13-21(22)32-25/h8-15H,5-7H2,1-4H3/b26-25-
InChIKeySINBAKVWGNFKFR-QPLCGJKRSA-N
MW450.56 g/mol
LogP5.33
Rot. Bonds7

About 3,4,5-triethoxy-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide

3,4,5-triethoxy-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide (PubChem CID 5016322) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide
PubChem CID5016322
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name3,4,5-triethoxy-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide
SMILESCCOc1cc(C(=O)/N=c2\sc3ccc4ccccc4c3n2C)cc(OCC)c1OCC
InChIInChI=1S/C25H26N2O4S/c1-5-29-19-14-17(15-20(30-6-2)23(19)31-7-3)24(28)26-25-27(4)22-18-11-9-8-10-16(18)12-13-21(22)32-25/h8-15H,5-7H2,1-4H3/b26-25-
InChIKeySINBAKVWGNFKFR-QPLCGJKRSA-N
XLogP5.33
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethylsulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide
CID 40697546
N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 4111203
3,4,5-triethoxy-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047816
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide
CID 40885452
5-bromo-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 3469949
methyl 2-[2-(3,4,5-triethoxybenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41205061
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
CID 3416076
3,4,5-triethoxy-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944497
4-[butyl(methyl)sulfamoyl]-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide
CID 3491895
N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide
CID 43944491
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 5185543
N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 4102055

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3,4,5-triethoxy-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide (CID 5016322) is 3,4,5-triethoxy-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide is CCOc1cc(C(=O)/N=c2\sc3ccc4ccccc4c3n2C)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide?
The InChIKey is SINBAKVWGNFKFR-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-5-29-19-14-17(15-20(30-6-2)23(19)31-7-3)24(28)26-25-27(4)22-18-11-9-8-10-16(18)12-13-21(22)32-25/h8-15H,5-7H2,1-4H3/b26-25-.
What are the key properties of 3,4,5-triethoxy-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide?
3,4,5-triethoxy-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide has a molecular weight of 450.56 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 5016322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).