[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H16N2O3S — CID 18556457

IUPAC[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2)Nc1nc2ccccc2s1
InChIInChI=1S/C17H16N2O3S/c20-15(19-17-18-13-3-1-2-4-14(13)23-17)9-22-16(21)12-8-10-5-6-11(12)7-10/h1-6,10-12H,7-9H2,(H,18,19,20)/t10-,11-,12+/m0/s1
InChIKeySUXXZZIBVMZLNW-SDDRHHMPSA-N
MW328.39 g/mol
LogP2.99
Rot. Bonds4

About [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18556457) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID18556457
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2)Nc1nc2ccccc2s1
InChIInChI=1S/C17H16N2O3S/c20-15(19-17-18-13-3-1-2-4-14(13)23-17)9-22-16(21)12-8-10-5-6-11(12)7-10/h1-6,10-12H,7-9H2,(H,18,19,20)/t10-,11-,12+/m0/s1
InChIKeySUXXZZIBVMZLNW-SDDRHHMPSA-N
XLogP2.99
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
CID 4669483
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6597612
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
1,3-dichloropropan-2-yl (1R,2S,3S,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 98368936
trans-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019883
(1R,2S,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11900348
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 2381090
N-(1,3-benzothiazol-2-yl)-2-cyclohexylacetamide
CID 806702
N-(1,3-benzothiazol-2-yl)-2-nitrosoacetamide
CID 91592084
2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride
CID 54599741

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 18556457) is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(COC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2)Nc1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is SUXXZZIBVMZLNW-SDDRHHMPSA-N. The full InChI is InChI=1S/C17H16N2O3S/c20-15(19-17-18-13-3-1-2-4-14(13)23-17)9-22-16(21)12-8-10-5-6-11(12)7-10/h1-6,10-12H,7-9H2,(H,18,19,20)/t10-,11-,12+/m0/s1.
What are the key properties of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 18556457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).