4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 3-phenylprop-2-enoate

C20H20N2O4S — CID 135505654

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)OCCCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H20N2O4S/c23-19(13-12-16-8-2-1-3-9-16)26-15-7-6-14-21-20-17-10-4-5-11-18(17)27(24,25)22-20/h1-5,8-13H,6-7,14-15H2,(H,21,22)
InChIKeyGQZYLTJOBVBXKT-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.76
Rot. Bonds7

About 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 3-phenylprop-2-enoate

4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 3-phenylprop-2-enoate (PubChem CID 135505654) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 3-phenylprop-2-enoate.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 3-phenylprop-2-enoate
PubChem CID135505654
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)OCCCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H20N2O4S/c23-19(13-12-16-8-2-1-3-9-16)26-15-7-6-14-21-20-17-10-4-5-11-18(17)27(24,25)22-20/h1-5,8-13H,6-7,14-15H2,(H,21,22)
InChIKeyGQZYLTJOBVBXKT-UHFFFAOYSA-N
XLogP2.76
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.76
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

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 3-phenylprop-2-enoate
CID 135500161
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 135634868
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 135623896
4-bromobutyl 3-phenylprop-2-enoate
CID 72801384
5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136942132
(4-fluorophenyl)methyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925649
6-aminohexyl (E)-3-phenylprop-2-enoate;hydrochloride
CID 19066595
N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136818972
2-(2-fluorophenoxy)ethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925635
3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium
CID 58816851
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)hexanamide
CID 137275628

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 3-phenylprop-2-enoate?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 3-phenylprop-2-enoate (CID 135505654) is 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 3-phenylprop-2-enoate.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 3-phenylprop-2-enoate?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 3-phenylprop-2-enoate is O=C(C=Cc1ccccc1)OCCCC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 3-phenylprop-2-enoate?
The InChIKey is GQZYLTJOBVBXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c23-19(13-12-16-8-2-1-3-9-16)26-15-7-6-14-21-20-17-10-4-5-11-18(17)27(24,25)22-20/h1-5,8-13H,6-7,14-15H2,(H,21,22).
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 3-phenylprop-2-enoate?
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 3-phenylprop-2-enoate has a molecular weight of 384.46 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 3-phenylprop-2-enoate is sourced from PubChem (CID 135505654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).