(7-methoxy-2-oxochromen-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate

C24H24N2O7S — CID 135935773

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
SMILESCCCC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCc1cc(=O)oc2cc(OC)ccc12
InChIInChI=1S/C24H24N2O7S/c1-3-4-8-19(25-23-18-7-5-6-9-21(18)34(29,30)26-23)24(28)32-14-15-12-22(27)33-20-13-16(31-2)10-11-17(15)20/h5-7,9-13,19H,3-4,8,14H2,1-2H3,(H,25,26)/t19-/m1/s1
InChIKeyQVWJPBJIQRTKRF-LJQANCHMSA-N
MW484.53 g/mol
LogP3.14
Rot. Bonds8

About (7-methoxy-2-oxochromen-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate

(7-methoxy-2-oxochromen-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate (PubChem CID 135935773) has the molecular formula C24H24N2O7S and a molecular weight of 484.53 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
PubChem CID135935773
Molecular FormulaC24H24N2O7S
Molecular Weight484.53 g/mol
Exact Mass484.13
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
SMILESCCCC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCc1cc(=O)oc2cc(OC)ccc12
InChIInChI=1S/C24H24N2O7S/c1-3-4-8-19(25-23-18-7-5-6-9-21(18)34(29,30)26-23)24(28)32-14-15-12-22(27)33-20-13-16(31-2)10-11-17(15)20/h5-7,9-13,19H,3-4,8,14H2,1-2H3,(H,25,26)/t19-/m1/s1
InChIKeyQVWJPBJIQRTKRF-LJQANCHMSA-N
XLogP3.14
TPSA124.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate
CID 7229879
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135920859
N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137052610
(7-methoxy-2-oxochromen-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3933815
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenoxybenzoate
CID 5205854
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate
CID 7806445
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766
(7-methoxy-2-oxochromen-4-yl)methyl 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
CID 31734946
(2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid
CID 136942129
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methylphenyl)methyl]hexanamide
CID 135667539

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate (CID 135935773) is (7-methoxy-2-oxochromen-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate is CCCC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCc1cc(=O)oc2cc(OC)ccc12.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate?
The InChIKey is QVWJPBJIQRTKRF-LJQANCHMSA-N. The full InChI is InChI=1S/C24H24N2O7S/c1-3-4-8-19(25-23-18-7-5-6-9-21(18)34(29,30)26-23)24(28)32-14-15-12-22(27)33-20-13-16(31-2)10-11-17(15)20/h5-7,9-13,19H,3-4,8,14H2,1-2H3,(H,25,26)/t19-/m1/s1.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate?
(7-methoxy-2-oxochromen-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate has a molecular weight of 484.53 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate is sourced from PubChem (CID 135935773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).