1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(5-ethoxy-1,3-benzothiazol-2-yl)urea

C21H22N4O4S — CID 124772654

IUPAC1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(5-ethoxy-1,3-benzothiazol-2-yl)urea
SMILESCCOc1ccc2sc(NC(=O)N[C@H](C)N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)nc2c1
InChIInChI=1S/C21H22N4O4S/c1-3-29-13-6-7-15-14(9-13)23-21(30-15)24-20(28)22-10(2)25-18(26)16-11-4-5-12(8-11)17(16)19(25)27/h4-7,9-12,16-17H,3,8H2,1-2H3,(H2,22,23,24,28)/t10-,11-,12-,16+,17+/m0/s1
InChIKeyALDKIKAEKORXAD-NDQFFAJQSA-N
MW426.50 g/mol
LogP2.97
Rot. Bonds5

About 1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(5-ethoxy-1,3-benzothiazol-2-yl)urea

1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(5-ethoxy-1,3-benzothiazol-2-yl)urea (PubChem CID 124772654) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(5-ethoxy-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(5-ethoxy-1,3-benzothiazol-2-yl)urea
PubChem CID124772654
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(5-ethoxy-1,3-benzothiazol-2-yl)urea
SMILESCCOc1ccc2sc(NC(=O)N[C@H](C)N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)nc2c1
InChIInChI=1S/C21H22N4O4S/c1-3-29-13-6-7-15-14(9-13)23-21(30-15)24-20(28)22-10(2)25-18(26)16-11-4-5-12(8-11)17(16)19(25)27/h4-7,9-12,16-17H,3,8H2,1-2H3,(H2,22,23,24,28)/t10-,11-,12-,16+,17+/m0/s1
InChIKeyALDKIKAEKORXAD-NDQFFAJQSA-N
XLogP2.97
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(5-ethoxy-1,3-benzothiazol-2-yl)urea
CID 98456593
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 19133842
(1R,2R,3S,4R)-3-[(5-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124857506
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-yl)propanamide
CID 54775124
N-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxobutanamide
CID 3630759
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 4090994
trans-(1S,2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 8883363
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128797
potassium 2-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoylamino]acetate
CID 46841924
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 46596910
1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)urea
CID 86844358

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(5-ethoxy-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(5-ethoxy-1,3-benzothiazol-2-yl)urea (CID 124772654) is 1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(5-ethoxy-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(5-ethoxy-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(5-ethoxy-1,3-benzothiazol-2-yl)urea is CCOc1ccc2sc(NC(=O)N[C@H](C)N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)nc2c1.
What is the InChIKey of 1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(5-ethoxy-1,3-benzothiazol-2-yl)urea?
The InChIKey is ALDKIKAEKORXAD-NDQFFAJQSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-3-29-13-6-7-15-14(9-13)23-21(30-15)24-20(28)22-10(2)25-18(26)16-11-4-5-12(8-11)17(16)19(25)27/h4-7,9-12,16-17H,3,8H2,1-2H3,(H2,22,23,24,28)/t10-,11-,12-,16+,17+/m0/s1.
What are the key properties of 1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(5-ethoxy-1,3-benzothiazol-2-yl)urea?
1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(5-ethoxy-1,3-benzothiazol-2-yl)urea has a molecular weight of 426.50 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(5-ethoxy-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 124772654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).