N-[4-[5-(1,3-benzodioxol-4-yl)-2-benzo[e][1,3]benzothiazol-2-yl-1H-tetrazol-3-yl]phenyl]acetamide

C27H20N6O3S — CID 67759480

IUPACN-[4-[5-(1,3-benzodioxol-4-yl)-2-benzo[e][1,3]benzothiazol-2-yl-1H-tetrazol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2N=C(c3cccc4c3OCO4)NN2c2nc3c(ccc4ccccc43)s2)cc1
InChIInChI=1S/C27H20N6O3S/c1-16(34)28-18-10-12-19(13-11-18)32-30-26(21-7-4-8-22-25(21)36-15-35-22)31-33(32)27-29-24-20-6-3-2-5-17(20)9-14-23(24)37-27/h2-14H,15H2,1H3,(H,28,34)(H,30,31)
InChIKeyBJMJBJJUVZHPFT-UHFFFAOYSA-N
MW508.56 g/mol
LogP5.24
Rot. Bonds4

About N-[4-[5-(1,3-benzodioxol-4-yl)-2-benzo[e][1,3]benzothiazol-2-yl-1H-tetrazol-3-yl]phenyl]acetamide

N-[4-[5-(1,3-benzodioxol-4-yl)-2-benzo[e][1,3]benzothiazol-2-yl-1H-tetrazol-3-yl]phenyl]acetamide (PubChem CID 67759480) has the molecular formula C27H20N6O3S and a molecular weight of 508.56 g/mol. Its IUPAC name is N-[4-[5-(1,3-benzodioxol-4-yl)-2-benzo[e][1,3]benzothiazol-2-yl-1H-tetrazol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-(1,3-benzodioxol-4-yl)-2-benzo[e][1,3]benzothiazol-2-yl-1H-tetrazol-3-yl]phenyl]acetamide
PubChem CID67759480
Molecular FormulaC27H20N6O3S
Molecular Weight508.56 g/mol
Exact Mass508.13
IUPAC NameN-[4-[5-(1,3-benzodioxol-4-yl)-2-benzo[e][1,3]benzothiazol-2-yl-1H-tetrazol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2N=C(c3cccc4c3OCO4)NN2c2nc3c(ccc4ccccc43)s2)cc1
InChIInChI=1S/C27H20N6O3S/c1-16(34)28-18-10-12-19(13-11-18)32-30-26(21-7-4-8-22-25(21)36-15-35-22)31-33(32)27-29-24-20-6-3-2-5-17(20)9-14-23(24)37-27/h2-14H,15H2,1H3,(H,28,34)(H,30,31)
InChIKeyBJMJBJJUVZHPFT-UHFFFAOYSA-N
XLogP5.24
TPSA91.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(1,3-benzodioxol-4-yl)-2-benzo[e][1,3]benzothiazol-2-yl-1H-tetrazol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[5-(1,3-benzodioxol-4-yl)-2-benzo[e][1,3]benzothiazol-2-yl-1H-tetrazol-3-yl]phenyl]acetamide (CID 67759480) is N-[4-[5-(1,3-benzodioxol-4-yl)-2-benzo[e][1,3]benzothiazol-2-yl-1H-tetrazol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[5-(1,3-benzodioxol-4-yl)-2-benzo[e][1,3]benzothiazol-2-yl-1H-tetrazol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[5-(1,3-benzodioxol-4-yl)-2-benzo[e][1,3]benzothiazol-2-yl-1H-tetrazol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2N=C(c3cccc4c3OCO4)NN2c2nc3c(ccc4ccccc43)s2)cc1.
What is the InChIKey of N-[4-[5-(1,3-benzodioxol-4-yl)-2-benzo[e][1,3]benzothiazol-2-yl-1H-tetrazol-3-yl]phenyl]acetamide?
The InChIKey is BJMJBJJUVZHPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O3S/c1-16(34)28-18-10-12-19(13-11-18)32-30-26(21-7-4-8-22-25(21)36-15-35-22)31-33(32)27-29-24-20-6-3-2-5-17(20)9-14-23(24)37-27/h2-14H,15H2,1H3,(H,28,34)(H,30,31).
What are the key properties of N-[4-[5-(1,3-benzodioxol-4-yl)-2-benzo[e][1,3]benzothiazol-2-yl-1H-tetrazol-3-yl]phenyl]acetamide?
N-[4-[5-(1,3-benzodioxol-4-yl)-2-benzo[e][1,3]benzothiazol-2-yl-1H-tetrazol-3-yl]phenyl]acetamide has a molecular weight of 508.56 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(1,3-benzodioxol-4-yl)-2-benzo[e][1,3]benzothiazol-2-yl-1H-tetrazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 67759480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).