ethyl 2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1,3-benzothiazole-6-carboxylate

C27H27N5O3S2 — CID 46304384

IUPACethyl 2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)C(CC)Sc3nnc4cc(C)c5cc(C)cc(C)c5n34)sc2c1
InChIInChI=1S/C27H27N5O3S2/c1-6-20(24(33)29-26-28-19-9-8-17(13-21(19)36-26)25(34)35-7-2)37-27-31-30-22-12-15(4)18-11-14(3)10-16(5)23(18)32(22)27/h8-13,20H,6-7H2,1-5H3,(H,28,29,33)
InChIKeyUYZCLWXVZJNBJE-UHFFFAOYSA-N
MW533.68 g/mol
LogP6.10
Rot. Bonds7

About ethyl 2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 46304384) has the molecular formula C27H27N5O3S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is ethyl 2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1,3-benzothiazole-6-carboxylate
PubChem CID46304384
Molecular FormulaC27H27N5O3S2
Molecular Weight533.68 g/mol
Exact Mass533.16
IUPAC Nameethyl 2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)C(CC)Sc3nnc4cc(C)c5cc(C)cc(C)c5n34)sc2c1
InChIInChI=1S/C27H27N5O3S2/c1-6-20(24(33)29-26-28-19-9-8-17(13-21(19)36-26)25(34)35-7-2)37-27-31-30-22-12-15(4)18-11-14(3)10-16(5)23(18)32(22)27/h8-13,20H,6-7H2,1-5H3,(H,28,29,33)
InChIKeyUYZCLWXVZJNBJE-UHFFFAOYSA-N
XLogP6.10
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1,3-benzothiazole-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304138
ethyl 2-[2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1,3-thiazol-4-yl]acetate
CID 46304439
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304378
N-(1,3-benzothiazol-2-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304282
methyl 4,5-dimethyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]thiophene-3-carboxylate
CID 46304468
N-(2,4-dimethylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304338
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304432
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46300858
ethyl 2-[[(2S)-2-bromobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 28662348
N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304363
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739169

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1,3-benzothiazole-6-carboxylate (CID 46304384) is ethyl 2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)C(CC)Sc3nnc4cc(C)c5cc(C)cc(C)c5n34)sc2c1.
What is the InChIKey of ethyl 2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is UYZCLWXVZJNBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S2/c1-6-20(24(33)29-26-28-19-9-8-17(13-21(19)36-26)25(34)35-7-2)37-27-31-30-22-12-15(4)18-11-14(3)10-16(5)23(18)32(22)27/h8-13,20H,6-7H2,1-5H3,(H,28,29,33).
What are the key properties of ethyl 2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 533.68 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 46304384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).