3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 3-phenylprop-2-enoate

C19H18N2O4S — CID 135500161

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)OCCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C19H18N2O4S/c22-18(12-11-15-7-2-1-3-8-15)25-14-6-13-20-19-16-9-4-5-10-17(16)26(23,24)21-19/h1-5,7-12H,6,13-14H2,(H,20,21)
InChIKeyCWLZOJQOFHIJPA-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.37
Rot. Bonds6

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 3-phenylprop-2-enoate

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 3-phenylprop-2-enoate (PubChem CID 135500161) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 3-phenylprop-2-enoate.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 3-phenylprop-2-enoate
PubChem CID135500161
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)OCCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C19H18N2O4S/c22-18(12-11-15-7-2-1-3-8-15)25-14-6-13-20-19-16-9-4-5-10-17(16)26(23,24)21-19/h1-5,7-12H,6,13-14H2,(H,20,21)
InChIKeyCWLZOJQOFHIJPA-UHFFFAOYSA-N
XLogP2.37
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 3-phenylprop-2-enoate
CID 135505654
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 135634868
N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136818972
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 135623896
(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136942132
3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium
CID 58816851
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyethylamino)ethyl]butanamide
CID 137050012
3-methylbutyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135935777
3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588
4-bromobutyl 3-phenylprop-2-enoate
CID 72801384
5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
(4-fluorophenyl)methyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925649

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 3-phenylprop-2-enoate?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 3-phenylprop-2-enoate (CID 135500161) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 3-phenylprop-2-enoate.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 3-phenylprop-2-enoate?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 3-phenylprop-2-enoate is O=C(C=Cc1ccccc1)OCCC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 3-phenylprop-2-enoate?
The InChIKey is CWLZOJQOFHIJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c22-18(12-11-15-7-2-1-3-8-15)25-14-6-13-20-19-16-9-4-5-10-17(16)26(23,24)21-19/h1-5,7-12H,6,13-14H2,(H,20,21).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 3-phenylprop-2-enoate?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 3-phenylprop-2-enoate has a molecular weight of 370.43 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 3-phenylprop-2-enoate is sourced from PubChem (CID 135500161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).