N-[4-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-naphthalen-1-yltetrazol-2-ium-5-yl]phenyl]acetamide

C28H23N6O2S+ — CID 15646864

IUPACN-[4-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-naphthalen-1-yltetrazol-2-ium-5-yl]phenyl]acetamide
SMILESCCOc1ccc2nc(-[n+]3nc(-c4ccc(NC(C)=O)cc4)nn3-c3cccc4ccccc34)sc2c1
InChIInChI=1S/C28H22N6O2S/c1-3-36-22-15-16-24-26(17-22)37-28(30-24)34-32-27(20-11-13-21(14-12-20)29-18(2)35)31-33(34)25-10-6-8-19-7-4-5-9-23(19)25/h4-17H,3H2,1-2H3/p+1
InChIKeyKSANWSWIODHYFP-UHFFFAOYSA-O
MW507.60 g/mol
LogP5.33
Rot. Bonds6

About N-[4-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-naphthalen-1-yltetrazol-2-ium-5-yl]phenyl]acetamide

N-[4-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-naphthalen-1-yltetrazol-2-ium-5-yl]phenyl]acetamide (PubChem CID 15646864) has the molecular formula C28H23N6O2S+ and a molecular weight of 507.60 g/mol. Its IUPAC name is N-[4-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-naphthalen-1-yltetrazol-2-ium-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-naphthalen-1-yltetrazol-2-ium-5-yl]phenyl]acetamide
PubChem CID15646864
Molecular FormulaC28H23N6O2S+
Molecular Weight507.60 g/mol
Exact Mass507.16
IUPAC NameN-[4-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-naphthalen-1-yltetrazol-2-ium-5-yl]phenyl]acetamide
SMILESCCOc1ccc2nc(-[n+]3nc(-c4ccc(NC(C)=O)cc4)nn3-c3cccc4ccccc34)sc2c1
InChIInChI=1S/C28H22N6O2S/c1-3-36-22-15-16-24-26(17-22)37-28(30-24)34-32-27(20-11-13-21(14-12-20)29-18(2)35)31-33(34)25-10-6-8-19-7-4-5-9-23(19)25/h4-17H,3H2,1-2H3/p+1
InChIKeyKSANWSWIODHYFP-UHFFFAOYSA-O
XLogP5.33
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-naphthalen-1-yltetrazol-2-ium-5-yl]phenyl]acetamide?
The IUPAC name of N-[4-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-naphthalen-1-yltetrazol-2-ium-5-yl]phenyl]acetamide (CID 15646864) is N-[4-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-naphthalen-1-yltetrazol-2-ium-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-naphthalen-1-yltetrazol-2-ium-5-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-naphthalen-1-yltetrazol-2-ium-5-yl]phenyl]acetamide is CCOc1ccc2nc(-[n+]3nc(-c4ccc(NC(C)=O)cc4)nn3-c3cccc4ccccc34)sc2c1.
What is the InChIKey of N-[4-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-naphthalen-1-yltetrazol-2-ium-5-yl]phenyl]acetamide?
The InChIKey is KSANWSWIODHYFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H22N6O2S/c1-3-36-22-15-16-24-26(17-22)37-28(30-24)34-32-27(20-11-13-21(14-12-20)29-18(2)35)31-33(34)25-10-6-8-19-7-4-5-9-23(19)25/h4-17H,3H2,1-2H3/p+1.
What are the key properties of N-[4-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-naphthalen-1-yltetrazol-2-ium-5-yl]phenyl]acetamide?
N-[4-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-naphthalen-1-yltetrazol-2-ium-5-yl]phenyl]acetamide has a molecular weight of 507.60 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(6-ethoxy-1,3-benzothiazol-2-yl)-3-naphthalen-1-yltetrazol-2-ium-5-yl]phenyl]acetamide is sourced from PubChem (CID 15646864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).