ethyl N-[2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)prop-2-enoylamino]thiolane-3-carbonyl]carbamate

C18H21N3O4S2 — CID 123986344

IUPACethyl N-[2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)prop-2-enoylamino]thiolane-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)C1CCSC1NC(=O)C=CC1Nc2ccccc2S1
InChIInChI=1S/C18H21N3O4S2/c1-2-25-18(24)21-16(23)11-9-10-26-17(11)20-14(22)7-8-15-19-12-5-3-4-6-13(12)27-15/h3-8,11,15,17,19H,2,9-10H2,1H3,(H,20,22)(H,21,23,24)
InChIKeyKDPOOTGESFBTEO-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.55
Rot. Bonds5

About ethyl N-[2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)prop-2-enoylamino]thiolane-3-carbonyl]carbamate

ethyl N-[2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)prop-2-enoylamino]thiolane-3-carbonyl]carbamate (PubChem CID 123986344) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is ethyl N-[2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)prop-2-enoylamino]thiolane-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)prop-2-enoylamino]thiolane-3-carbonyl]carbamate
PubChem CID123986344
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Nameethyl N-[2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)prop-2-enoylamino]thiolane-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)C1CCSC1NC(=O)C=CC1Nc2ccccc2S1
InChIInChI=1S/C18H21N3O4S2/c1-2-25-18(24)21-16(23)11-9-10-26-17(11)20-14(22)7-8-15-19-12-5-3-4-6-13(12)27-15/h3-8,11,15,17,19H,2,9-10H2,1H3,(H,20,22)(H,21,23,24)
InChIKeyKDPOOTGESFBTEO-UHFFFAOYSA-N
XLogP2.55
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethoxyethoxy)ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123249845
ethyl N-[2-[[2-(difluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]amino]thiolane-3-carbonyl]carbamate
CID 123976454
ethyl N-[2-(2,3-dihydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123616807
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-[[4-(4-fluorophenoxy)benzoyl]amino]thiolane-3-carbonyl]carbamate
CID 123948335
ethyl N-[2-[(5-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate
CID 123238565
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)-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene-3-carbonyl]carbamate
CID 123736807
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
ethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 69004783

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)prop-2-enoylamino]thiolane-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)prop-2-enoylamino]thiolane-3-carbonyl]carbamate (CID 123986344) is ethyl N-[2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)prop-2-enoylamino]thiolane-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)prop-2-enoylamino]thiolane-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)prop-2-enoylamino]thiolane-3-carbonyl]carbamate is CCOC(=O)NC(=O)C1CCSC1NC(=O)C=CC1Nc2ccccc2S1.
What is the InChIKey of ethyl N-[2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)prop-2-enoylamino]thiolane-3-carbonyl]carbamate?
The InChIKey is KDPOOTGESFBTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-2-25-18(24)21-16(23)11-9-10-26-17(11)20-14(22)7-8-15-19-12-5-3-4-6-13(12)27-15/h3-8,11,15,17,19H,2,9-10H2,1H3,(H,20,22)(H,21,23,24).
What are the key properties of ethyl N-[2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)prop-2-enoylamino]thiolane-3-carbonyl]carbamate?
ethyl N-[2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)prop-2-enoylamino]thiolane-3-carbonyl]carbamate has a molecular weight of 407.52 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)prop-2-enoylamino]thiolane-3-carbonyl]carbamate is sourced from PubChem (CID 123986344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).