[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C23H21N3O8S — CID 135920859

IUPAC[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)CC/N=C3\NS(=O)(=O)c4ccccc43)cc(=O)oc2c1
InChIInChI=1S/C23H21N3O8S/c1-2-32-23(29)25-15-7-8-16-14(11-21(28)34-18(16)12-15)13-33-20(27)9-10-24-22-17-5-3-4-6-19(17)35(30,31)26-22/h3-8,11-12H,2,9-10,13H2,1H3,(H,24,26)(H,25,29)
InChIKeyUWWQTYPTJUKLOU-UHFFFAOYSA-N
MW499.50 g/mol
LogP2.53
Rot. Bonds7

About [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135920859) has the molecular formula C23H21N3O8S and a molecular weight of 499.50 g/mol. Its IUPAC name is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135920859
Molecular FormulaC23H21N3O8S
Molecular Weight499.50 g/mol
Exact Mass499.10
IUPAC Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)CC/N=C3\NS(=O)(=O)c4ccccc43)cc(=O)oc2c1
InChIInChI=1S/C23H21N3O8S/c1-2-32-23(29)25-15-7-8-16-14(11-21(28)34-18(16)12-15)13-33-20(27)9-10-24-22-17-5-3-4-6-19(17)35(30,31)26-22/h3-8,11-12H,2,9-10,13H2,1H3,(H,24,26)(H,25,29)
InChIKeyUWWQTYPTJUKLOU-UHFFFAOYSA-N
XLogP2.53
TPSA153.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
CID 40619628
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate
CID 46795057
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405594
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 7904603
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl furan-2-carboxylate
CID 7891680
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-methoxyphenoxy)acetate
CID 41463805
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
ethyl N-(2-oxo-4-phenylchromen-7-yl)carbamate
CID 154341354
(7-methoxy-2-oxochromen-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135935773
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate
CID 55374719
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-cyanophenoxy)acetate
CID 2097462
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 46695701

Frequently Asked Questions

What is the IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135920859) is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is CCOC(=O)Nc1ccc2c(COC(=O)CC/N=C3\NS(=O)(=O)c4ccccc43)cc(=O)oc2c1.
What is the InChIKey of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is UWWQTYPTJUKLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O8S/c1-2-32-23(29)25-15-7-8-16-14(11-21(28)34-18(16)12-15)13-33-20(27)9-10-24-22-17-5-3-4-6-19(17)35(30,31)26-22/h3-8,11-12H,2,9-10,13H2,1H3,(H,24,26)(H,25,29).
What are the key properties of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 499.50 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135920859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).