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

C21H22N4O4S — CID 98456593

IUPAC1-[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
SMILESCCOc1ccc2sc(NC(=O)NCCN3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)nc2c1
InChIInChI=1S/C21H22N4O4S/c1-2-29-13-5-6-15-14(10-13)23-21(30-15)24-20(28)22-7-8-25-18(26)16-11-3-4-12(9-11)17(16)19(25)27/h3-6,10-12,16-17H,2,7-9H2,1H3,(H2,22,23,24,28)/t11-,12-,16+,17+/m0/s1
InChIKeyFCMHZZDHSQSHLR-IYVPYFHTSA-N
MW426.50 g/mol
LogP2.62
Rot. Bonds6

About 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

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 (PubChem CID 98456593) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID98456593
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name1-[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
SMILESCCOc1ccc2sc(NC(=O)NCCN3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)nc2c1
InChIInChI=1S/C21H22N4O4S/c1-2-29-13-5-6-15-14(10-13)23-21(30-15)24-20(28)22-7-8-25-18(26)16-11-3-4-12(9-11)17(16)19(25)27/h3-6,10-12,16-17H,2,7-9H2,1H3,(H2,22,23,24,28)/t11-,12-,16+,17+/m0/s1
InChIKeyFCMHZZDHSQSHLR-IYVPYFHTSA-N
XLogP2.62
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.62
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'}

Analyze 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 with MolForge

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Related Compounds

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
(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
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
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
3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 98521137
potassium 2-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoylamino]acetate
CID 46841924
trans-(1S,2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 8883363
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 17404886
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128797
3-(cyclopropylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 60842453

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc2sc(NC(=O)NCCN3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)nc2c1.
What is the InChIKey of 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?
The InChIKey is FCMHZZDHSQSHLR-IYVPYFHTSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-2-29-13-5-6-15-14(10-13)23-21(30-15)24-20(28)22-7-8-25-18(26)16-11-3-4-12(9-11)17(16)19(25)27/h3-6,10-12,16-17H,2,7-9H2,1H3,(H2,22,23,24,28)/t11-,12-,16+,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 426.50 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98456593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).