2-(2-ethoxyethoxy)ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate

C20H27N3O6S2 — CID 123249845

IUPAC2-(2-ethoxyethoxy)ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate
SMILESCCOCCOCCOC(=O)NC(=O)C1CCSC1NC(=O)C1Nc2ccccc2S1
InChIInChI=1S/C20H27N3O6S2/c1-2-27-8-9-28-10-11-29-20(26)23-16(24)13-7-12-30-18(13)22-17(25)19-21-14-5-3-4-6-15(14)31-19/h3-6,13,18-19,21H,2,7-12H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyQKRRPMTWZBZHFW-UHFFFAOYSA-N
MW469.59 g/mol
LogP2.03
Rot. Bonds10

About 2-(2-ethoxyethoxy)ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate

2-(2-ethoxyethoxy)ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate (PubChem CID 123249845) has the molecular formula C20H27N3O6S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate
PubChem CID123249845
Molecular FormulaC20H27N3O6S2
Molecular Weight469.59 g/mol
Exact Mass469.13
IUPAC Name2-(2-ethoxyethoxy)ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate
SMILESCCOCCOCCOC(=O)NC(=O)C1CCSC1NC(=O)C1Nc2ccccc2S1
InChIInChI=1S/C20H27N3O6S2/c1-2-27-8-9-28-10-11-29-20(26)23-16(24)13-7-12-30-18(13)22-17(25)19-21-14-5-3-4-6-15(14)31-19/h3-6,13,18-19,21H,2,7-12H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyQKRRPMTWZBZHFW-UHFFFAOYSA-N
XLogP2.03
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(butanoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide
CID 123599404
N-[3-(ethylcarbamoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide
CID 123729004
ethyl N-[2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)prop-2-enoylamino]thiolane-3-carbonyl]carbamate
CID 123986344
ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonyl]carbamate
CID 123736807
2-phenylmethoxyethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate
CID 121467067
ethyl N-[2-[[2-(difluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]amino]thiolane-3-carbonyl]carbamate
CID 123976454
ethyl N-[2-[(5-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate
CID 123238565
ethyl N-[2-(2,3-dihydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123616807
ethyl N-[2-[(5-acetyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate
CID 123393841
ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-5-phenylthiophene-3-carbonyl]carbamate
CID 121466828
ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123917363
ethyl N-[2-[[3-(trifluoromethyl)cyclopentanecarbonyl]amino]thiolane-3-carbonyl]carbamate
CID 140731532

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate?
The IUPAC name of 2-(2-ethoxyethoxy)ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate (CID 123249845) is 2-(2-ethoxyethoxy)ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate.
What is the SMILES notation for 2-(2-ethoxyethoxy)ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate?
The canonical SMILES for 2-(2-ethoxyethoxy)ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate is CCOCCOCCOC(=O)NC(=O)C1CCSC1NC(=O)C1Nc2ccccc2S1.
What is the InChIKey of 2-(2-ethoxyethoxy)ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate?
The InChIKey is QKRRPMTWZBZHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6S2/c1-2-27-8-9-28-10-11-29-20(26)23-16(24)13-7-12-30-18(13)22-17(25)19-21-14-5-3-4-6-15(14)31-19/h3-6,13,18-19,21H,2,7-12H2,1H3,(H,22,25)(H,23,24,26).
What are the key properties of 2-(2-ethoxyethoxy)ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate?
2-(2-ethoxyethoxy)ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate has a molecular weight of 469.59 g/mol, XLogP of 2.03, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate is sourced from PubChem (CID 123249845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).