ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate

C17H16N6O5S2 — CID 3189490

IUPACethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C17H16N6O5S2/c1-2-26-15(25)11-8-29-16(18-11)19-14(24)9-30-17-20-21-22-23(17)10-3-4-12-13(7-10)28-6-5-27-12/h3-4,7-8H,2,5-6,9H2,1H3,(H,18,19,24)
InChIKeyRRSBAVDVIKGERH-UHFFFAOYSA-N
MW448.49 g/mol
LogP1.80
Rot. Bonds7

About ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 3189490) has the molecular formula C17H16N6O5S2 and a molecular weight of 448.49 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID3189490
Molecular FormulaC17H16N6O5S2
Molecular Weight448.49 g/mol
Exact Mass448.06
IUPAC Nameethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C17H16N6O5S2/c1-2-26-15(25)11-8-29-16(18-11)19-14(24)9-30-17-20-21-22-23(17)10-3-4-12-13(7-10)28-6-5-27-12/h3-4,7-8H,2,5-6,9H2,1H3,(H,18,19,24)
InChIKeyRRSBAVDVIKGERH-UHFFFAOYSA-N
XLogP1.80
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-ylsulfanyl]-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamide
CID 644402
2-{2-[1-(4-Ethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-thiazole-4-carboxylic acid ethyl ester
CID 646280
2-{2-[1-(4-Methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-thiazole-4-carboxylic acid ethyl ester
CID 652258
2-{2-[1-(3-Methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-thiazole-4-carboxylic acid ethyl ester
CID 3189438
2-{2-[1-(3-Methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-4-methyl-thiazole-5-carboxylic acid methyl ester
CID 3189441
2-{2-[1-(3,4-Dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-thiazole-4-carboxylic acid ethyl ester
CID 3189459
Ethyl 2-[[2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiazole-4-carboxylate
CID 5275480
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-anilino-1,3-thiazole-4-carboxamide
CID 30860144
N-(4-(3-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)amino)-3-oxopropyl)thiazol-2-yl)thiophene-2-carboxamide
CID 42208436
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 3189487
Ethyl 2-[[2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3189439
2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 3189463

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate (CID 3189490) is ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is RRSBAVDVIKGERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O5S2/c1-2-26-15(25)11-8-29-16(18-11)19-14(24)9-30-17-20-21-22-23(17)10-3-4-12-13(7-10)28-6-5-27-12/h3-4,7-8H,2,5-6,9H2,1H3,(H,18,19,24).
What are the key properties of ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 448.49 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3189490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).