[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C17H18N2O5S — CID 2466493

IUPAC[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCCN(C(C)=O)c1nc(COC(=O)c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C17H18N2O5S/c1-3-19(11(2)20)17-18-13(10-25-17)9-24-16(21)12-4-5-14-15(8-12)23-7-6-22-14/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeySMNWUNNDNXRPAT-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.64
Rot. Bonds5

About [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 2466493) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID2466493
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCCN(C(C)=O)c1nc(COC(=O)c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C17H18N2O5S/c1-3-19(11(2)20)17-18-13(10-25-17)9-24-16(21)12-4-5-14-15(8-12)23-7-6-22-14/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeySMNWUNNDNXRPAT-UHFFFAOYSA-N
XLogP2.64
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 2-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamido)thiazole-4-carboxylate
CID 4986309
tert-butyl 4-[4-[(5-acetyl-2-methoxyphenoxy)methyl]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 156010716
Ethyl 2-[2-[ethyl-(3,4,5-trimethoxybenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 162646925
4-({2-[4-(3,4-Dimethoxybenzoyl)piperazin-1-YL]-1,3-thiazol-4-YL}methyl)morpholine
CID 53158741
[2-[(4-Fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 8290259
[2-[(4-Fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-ethoxy-4-methoxybenzoate
CID 8985370
[2-[4-(Difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 9107293
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501401
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 16503482
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 16503484
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 16503495
[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 16503498

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 2466493) is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate is CCN(C(C)=O)c1nc(COC(=O)c2ccc3c(c2)OCCO3)cs1.
What is the InChIKey of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is SMNWUNNDNXRPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-3-19(11(2)20)17-18-13(10-25-17)9-24-16(21)12-4-5-14-15(8-12)23-7-6-22-14/h4-5,8,10H,3,6-7,9H2,1-2H3.
What are the key properties of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 2466493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).