ethyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C17H17N3O3S3 — CID 7248184

IUPACethyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nc3ccccc3s2)nc1C
InChIInChI=1S/C17H17N3O3S3/c1-4-23-15(22)13-9(2)18-16(26-13)20-14(21)10(3)24-17-19-11-7-5-6-8-12(11)25-17/h5-8,10H,4H2,1-3H3,(H,18,20,21)/t10-/m0/s1
InChIKeyWRQVBCLOUFOTGS-JTQLQIEISA-N
MW407.54 g/mol
LogP4.36
Rot. Bonds6

About ethyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 7248184) has the molecular formula C17H17N3O3S3 and a molecular weight of 407.54 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID7248184
Molecular FormulaC17H17N3O3S3
Molecular Weight407.54 g/mol
Exact Mass407.04
IUPAC Nameethyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nc3ccccc3s2)nc1C
InChIInChI=1S/C17H17N3O3S3/c1-4-23-15(22)13-9(2)18-16(26-13)20-14(21)10(3)24-17-19-11-7-5-6-8-12(11)25-17/h5-8,10H,4H2,1-3H3,(H,18,20,21)/t10-/m0/s1
InChIKeyWRQVBCLOUFOTGS-JTQLQIEISA-N
XLogP4.36
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 41339338
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide
CID 7865177
ethyl 4-methyl-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 3663745
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 3950799
ethyl 2-[(3-amino-2-methylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 168974660
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide
CID 2621017
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide
CID 46620299
ethyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2890942
ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 4072242
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 46610269
ethyl 4-methyl-2-[[(2S)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoyl]amino]-1,3-thiazole-5-carboxylate
CID 135925951

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 7248184) is ethyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nc3ccccc3s2)nc1C.
What is the InChIKey of ethyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is WRQVBCLOUFOTGS-JTQLQIEISA-N. The full InChI is InChI=1S/C17H17N3O3S3/c1-4-23-15(22)13-9(2)18-16(26-13)20-14(21)10(3)24-17-19-11-7-5-6-8-12(11)25-17/h5-8,10H,4H2,1-3H3,(H,18,20,21)/t10-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 407.54 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 7248184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).