N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

C23H20N6O2S2 — CID 6413606

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c2ccccc2c2nnc(SCC(=O)Nc3nc4ccc(OCC)cc4s3)nc21
InChIInChI=1S/C23H20N6O2S2/c1-3-11-29-17-8-6-5-7-15(17)20-21(29)26-23(28-27-20)32-13-19(30)25-22-24-16-10-9-14(31-4-2)12-18(16)33-22/h3,5-10,12H,1,4,11,13H2,2H3,(H,24,25,30)
InChIKeyPTNSLUPPSRASAQ-UHFFFAOYSA-N
MW476.59 g/mol
LogP4.90
Rot. Bonds8

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 6413606) has the molecular formula C23H20N6O2S2 and a molecular weight of 476.59 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
PubChem CID6413606
Molecular FormulaC23H20N6O2S2
Molecular Weight476.59 g/mol
Exact Mass476.11
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c2ccccc2c2nnc(SCC(=O)Nc3nc4ccc(OCC)cc4s3)nc21
InChIInChI=1S/C23H20N6O2S2/c1-3-11-29-17-8-6-5-7-15(17)20-21(29)26-23(28-27-20)32-13-19(30)25-22-24-16-10-9-14(31-4-2)12-18(16)33-22/h3,5-10,12H,1,4,11,13H2,2H3,(H,24,25,30)
InChIKeyPTNSLUPPSRASAQ-UHFFFAOYSA-N
XLogP4.90
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_656a(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 3129883
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 6412118
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
CID 5290692
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide
CID 5286886
(2R)-N-(1,3-benzothiazol-2-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6403616
N-(1,3-benzothiazol-2-yl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 2894357
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1374059
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 3994330
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-quinazolin-4-ylsulfanylacetamide
CID 9323395
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17455130
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 2945669
1-(4-acetylphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 7345791

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 6413606) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3nc4ccc(OCC)cc4s3)nc21.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The InChIKey is PTNSLUPPSRASAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S2/c1-3-11-29-17-8-6-5-7-15(17)20-21(29)26-23(28-27-20)32-13-19(30)25-22-24-16-10-9-14(31-4-2)12-18(16)33-22/h3,5-10,12H,1,4,11,13H2,2H3,(H,24,25,30).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 476.59 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 6413606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).