[2-(4-carbamoylanilino)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C19H18N4O6S — CID 135675616

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C19H18N4O6S/c20-18(26)12-5-7-13(8-6-12)22-16(24)11-29-17(25)9-10-21-19-14-3-1-2-4-15(14)30(27,28)23-19/h1-8H,9-11H2,(H2,20,26)(H,21,23)(H,22,24)
InChIKeyVNIUDNDOIJWLSC-UHFFFAOYSA-N
MW430.44 g/mol
LogP0.40
Rot. Bonds7

About [2-(4-carbamoylanilino)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

[2-(4-carbamoylanilino)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135675616) has the molecular formula C19H18N4O6S and a molecular weight of 430.44 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135675616
Molecular FormulaC19H18N4O6S
Molecular Weight430.44 g/mol
Exact Mass430.09
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C19H18N4O6S/c20-18(26)12-5-7-13(8-6-12)22-16(24)11-29-17(25)9-10-21-19-14-3-1-2-4-15(14)30(27,28)23-19/h1-8H,9-11H2,(H2,20,26)(H,21,23)(H,22,24)
InChIKeyVNIUDNDOIJWLSC-UHFFFAOYSA-N
XLogP0.40
TPSA157.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135675616) is [2-(4-carbamoylanilino)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is NC(=O)c1ccc(NC(=O)COC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is VNIUDNDOIJWLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6S/c20-18(26)12-5-7-13(8-6-12)22-16(24)11-29-17(25)9-10-21-19-14-3-1-2-4-15(14)30(27,28)23-19/h1-8H,9-11H2,(H2,20,26)(H,21,23)(H,22,24).
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
[2-(4-carbamoylanilino)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 430.44 g/mol, XLogP of 0.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135675616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).