methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2,5-dihydro-1,3-thiazole-4-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylate

C16H15N5O4S — CID 123634450

IUPACmethyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2,5-dihydro-1,3-thiazole-4-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(NC(=O)C2=NC(c3ccc4c(c3)CCO4)SC2)n[nH]1
InChIInChI=1S/C16H15N5O4S/c1-24-15(23)12-18-16(21-20-12)19-13(22)10-7-26-14(17-10)9-2-3-11-8(6-9)4-5-25-11/h2-3,6,14H,4-5,7H2,1H3,(H2,18,19,20,21,22)
InChIKeyQQSBIIUMORUGPB-UHFFFAOYSA-N
MW373.39 g/mol
LogP1.35
Rot. Bonds4

About methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2,5-dihydro-1,3-thiazole-4-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylate

methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2,5-dihydro-1,3-thiazole-4-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylate (PubChem CID 123634450) has the molecular formula C16H15N5O4S and a molecular weight of 373.39 g/mol. Its IUPAC name is methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2,5-dihydro-1,3-thiazole-4-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2,5-dihydro-1,3-thiazole-4-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylate
PubChem CID123634450
Molecular FormulaC16H15N5O4S
Molecular Weight373.39 g/mol
Exact Mass373.08
IUPAC Namemethyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2,5-dihydro-1,3-thiazole-4-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(NC(=O)C2=NC(c3ccc4c(c3)CCO4)SC2)n[nH]1
InChIInChI=1S/C16H15N5O4S/c1-24-15(23)12-18-16(21-20-12)19-13(22)10-7-26-14(17-10)9-2-3-11-8(6-9)4-5-25-11/h2-3,6,14H,4-5,7H2,1H3,(H2,18,19,20,21,22)
InChIKeyQQSBIIUMORUGPB-UHFFFAOYSA-N
XLogP1.35
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2,5-dihydro-1,3-thiazole-4-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylate with MolForge

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2,5-dihydro-1,3-thiazole-4-carboxamide
CID 123309498
3-(2,3-dihydro-1-benzofuran-5-yl)-2,7-dihydro-1,4-thiazepine-5-carbaldehyde;methyl 3-(methylamino)-1H-1,2,4-triazole-5-carboxylate
CID 144760828
methyl 4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-2-carboxylate
CID 116966357
5-(2,3-dihydro-1-benzofuran-5-yl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)pyrazolidine-3-carboxamide
CID 133108811
methyl 2-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazole-5-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 71828282
methyl 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 121339129
[3-[2-(2,3-dihydro-1-benzofuran-5-yl)-2H-1,3-thiazol-3-yl]-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone
CID 141437777
2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropane-1-carboxylic acid
CID 43810297
2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbaldehyde;[3-(methylamino)-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone
CID 145234814
2,3-dihydro-1-benzofuran-5-yl(1H-pyrazol-5-yl)methanone
CID 114988074
methyl 3-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoate
CID 110693467
N-(2,3-dihydro-1-benzofuran-5-yl)-3-methylthiophene-2-carboxamide
CID 38558554

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2,5-dihydro-1,3-thiazole-4-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2,5-dihydro-1,3-thiazole-4-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylate (CID 123634450) is methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2,5-dihydro-1,3-thiazole-4-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2,5-dihydro-1,3-thiazole-4-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2,5-dihydro-1,3-thiazole-4-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylate is COC(=O)c1nc(NC(=O)C2=NC(c3ccc4c(c3)CCO4)SC2)n[nH]1.
What is the InChIKey of methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2,5-dihydro-1,3-thiazole-4-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is QQSBIIUMORUGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4S/c1-24-15(23)12-18-16(21-20-12)19-13(22)10-7-26-14(17-10)9-2-3-11-8(6-9)4-5-25-11/h2-3,6,14H,4-5,7H2,1H3,(H2,18,19,20,21,22).
What are the key properties of methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2,5-dihydro-1,3-thiazole-4-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylate?
methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2,5-dihydro-1,3-thiazole-4-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 373.39 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2,5-dihydro-1,3-thiazole-4-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 123634450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).