2-[[5-ethenyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-1,2-thiazol-3-ylidene]amino]ethyl 3-nitrobenzoate

C17H17N3O6S — CID 143285514

IUPAC2-[[5-ethenyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-1,2-thiazol-3-ylidene]amino]ethyl 3-nitrobenzoate
SMILESC=CC1=C(/C=C\C)/C(=N/CCOC(=O)c2cccc([N+](=O)[O-])c2)NS1(=O)=O
InChIInChI=1S/C17H17N3O6S/c1-3-6-14-15(4-2)27(24,25)19-16(14)18-9-10-26-17(21)12-7-5-8-13(11-12)20(22)23/h3-8,11H,2,9-10H2,1H3,(H,18,19)/b6-3-
InChIKeyONNNAWHQYUSYSO-UTCJRWHESA-N
MW391.41 g/mol
LogP2.10
Rot. Bonds7

About 2-[[5-ethenyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-1,2-thiazol-3-ylidene]amino]ethyl 3-nitrobenzoate

2-[[5-ethenyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-1,2-thiazol-3-ylidene]amino]ethyl 3-nitrobenzoate (PubChem CID 143285514) has the molecular formula C17H17N3O6S and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-[[5-ethenyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-1,2-thiazol-3-ylidene]amino]ethyl 3-nitrobenzoate.

Molecular Properties

Compound Name2-[[5-ethenyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-1,2-thiazol-3-ylidene]amino]ethyl 3-nitrobenzoate
PubChem CID143285514
Molecular FormulaC17H17N3O6S
Molecular Weight391.41 g/mol
Exact Mass391.08
IUPAC Name2-[[5-ethenyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-1,2-thiazol-3-ylidene]amino]ethyl 3-nitrobenzoate
SMILESC=CC1=C(/C=C\C)/C(=N/CCOC(=O)c2cccc([N+](=O)[O-])c2)NS1(=O)=O
InChIInChI=1S/C17H17N3O6S/c1-3-6-14-15(4-2)27(24,25)19-16(14)18-9-10-26-17(21)12-7-5-8-13(11-12)20(22)23/h3-8,11H,2,9-10H2,1H3,(H,18,19)/b6-3-
InChIKeyONNNAWHQYUSYSO-UTCJRWHESA-N
XLogP2.10
TPSA127.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_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 2-[[5-ethenyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-1,2-thiazol-3-ylidene]amino]ethyl 3-nitrobenzoate?
The IUPAC name of 2-[[5-ethenyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-1,2-thiazol-3-ylidene]amino]ethyl 3-nitrobenzoate (CID 143285514) is 2-[[5-ethenyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-1,2-thiazol-3-ylidene]amino]ethyl 3-nitrobenzoate.
What is the SMILES notation for 2-[[5-ethenyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-1,2-thiazol-3-ylidene]amino]ethyl 3-nitrobenzoate?
The canonical SMILES for 2-[[5-ethenyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-1,2-thiazol-3-ylidene]amino]ethyl 3-nitrobenzoate is C=CC1=C(/C=C\C)/C(=N/CCOC(=O)c2cccc([N+](=O)[O-])c2)NS1(=O)=O.
What is the InChIKey of 2-[[5-ethenyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-1,2-thiazol-3-ylidene]amino]ethyl 3-nitrobenzoate?
The InChIKey is ONNNAWHQYUSYSO-UTCJRWHESA-N. The full InChI is InChI=1S/C17H17N3O6S/c1-3-6-14-15(4-2)27(24,25)19-16(14)18-9-10-26-17(21)12-7-5-8-13(11-12)20(22)23/h3-8,11H,2,9-10H2,1H3,(H,18,19)/b6-3-.
What are the key properties of 2-[[5-ethenyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-1,2-thiazol-3-ylidene]amino]ethyl 3-nitrobenzoate?
2-[[5-ethenyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-1,2-thiazol-3-ylidene]amino]ethyl 3-nitrobenzoate has a molecular weight of 391.41 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethenyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-1,2-thiazol-3-ylidene]amino]ethyl 3-nitrobenzoate is sourced from PubChem (CID 143285514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).