[(2R)-5-(1,3-benzothiazol-2-yl)-5-oxopent-3-en-2-yl] 3-(5-nitrocyclohexen-1-yl)prop-2-enoate

C21H20N2O5S — CID 91379047

IUPAC[(2R)-5-(1,3-benzothiazol-2-yl)-5-oxopent-3-en-2-yl] 3-(5-nitrocyclohexen-1-yl)prop-2-enoate
SMILESC[C@H](C=CC(=O)c1nc2ccccc2s1)OC(=O)C=CC1=CCCC([N+](=O)[O-])C1
InChIInChI=1S/C21H20N2O5S/c1-14(9-11-18(24)21-22-17-7-2-3-8-19(17)29-21)28-20(25)12-10-15-5-4-6-16(13-15)23(26)27/h2-3,5,7-12,14,16H,4,6,13H2,1H3/t14-,16?/m1/s1
InChIKeyJEJXUYISZZLRNG-IURRXHLWSA-N
MW412.47 g/mol
LogP4.28
Rot. Bonds7

About [(2R)-5-(1,3-benzothiazol-2-yl)-5-oxopent-3-en-2-yl] 3-(5-nitrocyclohexen-1-yl)prop-2-enoate

[(2R)-5-(1,3-benzothiazol-2-yl)-5-oxopent-3-en-2-yl] 3-(5-nitrocyclohexen-1-yl)prop-2-enoate (PubChem CID 91379047) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [(2R)-5-(1,3-benzothiazol-2-yl)-5-oxopent-3-en-2-yl] 3-(5-nitrocyclohexen-1-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-5-(1,3-benzothiazol-2-yl)-5-oxopent-3-en-2-yl] 3-(5-nitrocyclohexen-1-yl)prop-2-enoate
PubChem CID91379047
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[(2R)-5-(1,3-benzothiazol-2-yl)-5-oxopent-3-en-2-yl] 3-(5-nitrocyclohexen-1-yl)prop-2-enoate
SMILESC[C@H](C=CC(=O)c1nc2ccccc2s1)OC(=O)C=CC1=CCCC([N+](=O)[O-])C1
InChIInChI=1S/C21H20N2O5S/c1-14(9-11-18(24)21-22-17-7-2-3-8-19(17)29-21)28-20(25)12-10-15-5-4-6-16(13-15)23(26)27/h2-3,5,7-12,14,16H,4,6,13H2,1H3/t14-,16?/m1/s1
InChIKeyJEJXUYISZZLRNG-IURRXHLWSA-N
XLogP4.28
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-5-(1,3-benzothiazol-2-yl)-5-oxopent-3-en-2-yl] 3-(5-nitrocyclohexen-1-yl)prop-2-enoate?
The IUPAC name of [(2R)-5-(1,3-benzothiazol-2-yl)-5-oxopent-3-en-2-yl] 3-(5-nitrocyclohexen-1-yl)prop-2-enoate (CID 91379047) is [(2R)-5-(1,3-benzothiazol-2-yl)-5-oxopent-3-en-2-yl] 3-(5-nitrocyclohexen-1-yl)prop-2-enoate.
What is the SMILES notation for [(2R)-5-(1,3-benzothiazol-2-yl)-5-oxopent-3-en-2-yl] 3-(5-nitrocyclohexen-1-yl)prop-2-enoate?
The canonical SMILES for [(2R)-5-(1,3-benzothiazol-2-yl)-5-oxopent-3-en-2-yl] 3-(5-nitrocyclohexen-1-yl)prop-2-enoate is C[C@H](C=CC(=O)c1nc2ccccc2s1)OC(=O)C=CC1=CCCC([N+](=O)[O-])C1.
What is the InChIKey of [(2R)-5-(1,3-benzothiazol-2-yl)-5-oxopent-3-en-2-yl] 3-(5-nitrocyclohexen-1-yl)prop-2-enoate?
The InChIKey is JEJXUYISZZLRNG-IURRXHLWSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-14(9-11-18(24)21-22-17-7-2-3-8-19(17)29-21)28-20(25)12-10-15-5-4-6-16(13-15)23(26)27/h2-3,5,7-12,14,16H,4,6,13H2,1H3/t14-,16?/m1/s1.
What are the key properties of [(2R)-5-(1,3-benzothiazol-2-yl)-5-oxopent-3-en-2-yl] 3-(5-nitrocyclohexen-1-yl)prop-2-enoate?
[(2R)-5-(1,3-benzothiazol-2-yl)-5-oxopent-3-en-2-yl] 3-(5-nitrocyclohexen-1-yl)prop-2-enoate has a molecular weight of 412.47 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-(1,3-benzothiazol-2-yl)-5-oxopent-3-en-2-yl] 3-(5-nitrocyclohexen-1-yl)prop-2-enoate is sourced from PubChem (CID 91379047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).