2-phenylmethoxyethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate

C23H23N3O5S2 — CID 121467067

IUPAC2-phenylmethoxyethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate
SMILESO=C(NC(=O)C1=CCSC1NC(=O)C1Nc2ccccc2S1)OCCOCc1ccccc1
InChIInChI=1S/C23H23N3O5S2/c27-19(26-23(29)31-12-11-30-14-15-6-2-1-3-7-15)16-10-13-32-21(16)25-20(28)22-24-17-8-4-5-9-18(17)33-22/h1-10,21-22,24H,11-14H2,(H,25,28)(H,26,27,29)
InChIKeyIILGBHQRPCYYKB-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.12
Rot. Bonds8

About 2-phenylmethoxyethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate

2-phenylmethoxyethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate (PubChem CID 121467067) has the molecular formula C23H23N3O5S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-phenylmethoxyethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Name2-phenylmethoxyethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate
PubChem CID121467067
Molecular FormulaC23H23N3O5S2
Molecular Weight485.59 g/mol
Exact Mass485.11
IUPAC Name2-phenylmethoxyethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate
SMILESO=C(NC(=O)C1=CCSC1NC(=O)C1Nc2ccccc2S1)OCCOCc1ccccc1
InChIInChI=1S/C23H23N3O5S2/c27-19(26-23(29)31-12-11-30-14-15-6-2-1-3-7-15)16-10-13-32-21(16)25-20(28)22-24-17-8-4-5-9-18(17)33-22/h1-10,21-22,24H,11-14H2,(H,25,28)(H,26,27,29)
InChIKeyIILGBHQRPCYYKB-UHFFFAOYSA-N
XLogP3.12
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-oxoimidazolidine-1-carbonyl)-2,5-dihydrothiophen-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide
CID 121467098
2-phenylmethoxyethyl N-cyclopropylcarbamate
CID 141440519
N-[3-(butanoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide
CID 123599404
2-phenylmethoxyethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123391887
2-phenylmethoxyethyl cyclopropanecarboxylate
CID 21489661
2-phenylmethoxyethyl N-(2-aminoethyl)carbamate
CID 129321267
2-(3-phenylmethoxypropoxy)ethyl N-tert-butylcarbamate
CID 91455636
N-(2-phenylmethoxyethyl)piperidine-4-carboxamide
CID 89441554
1-(2-phenylmethoxyethyl)-3-(thian-4-yl)urea
CID 71981654
ethyl N-[2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)prop-2-enoylamino]thiolane-3-carbonyl]carbamate
CID 123986344
2-phenylmethoxyethyl 3-oxobutanoate
CID 14025141
benzyl N-[(2S)-1-methylpyrrolidine-2-carbonyl]carbamate
CID 90115821

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxyethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate?
The IUPAC name of 2-phenylmethoxyethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate (CID 121467067) is 2-phenylmethoxyethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate.
What is the SMILES notation for 2-phenylmethoxyethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate?
The canonical SMILES for 2-phenylmethoxyethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate is O=C(NC(=O)C1=CCSC1NC(=O)C1Nc2ccccc2S1)OCCOCc1ccccc1.
What is the InChIKey of 2-phenylmethoxyethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate?
The InChIKey is IILGBHQRPCYYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S2/c27-19(26-23(29)31-12-11-30-14-15-6-2-1-3-7-15)16-10-13-32-21(16)25-20(28)22-24-17-8-4-5-9-18(17)33-22/h1-10,21-22,24H,11-14H2,(H,25,28)(H,26,27,29).
What are the key properties of 2-phenylmethoxyethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate?
2-phenylmethoxyethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate has a molecular weight of 485.59 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxyethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate is sourced from PubChem (CID 121467067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).