methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

C21H18N2O5S — CID 7141470

IUPACmethyl 2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C21H18N2O5S/c1-3-10-23-14-9-8-13(20(25)26-2)11-18(14)29-21(23)22-19(24)17-12-27-15-6-4-5-7-16(15)28-17/h3-9,11,17H,1,10,12H2,2H3/b22-21-/t17-/m1/s1
InChIKeyOIJZMQHHOGQBKV-KTVWJZFRSA-N
MW410.45 g/mol
LogP2.94
Rot. Bonds4

About methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (PubChem CID 7141470) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
PubChem CID7141470
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Namemethyl 2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C21H18N2O5S/c1-3-10-23-14-9-8-13(20(25)26-2)11-18(14)29-21(23)22-19(24)17-12-27-15-6-4-5-7-16(15)28-17/h3-9,11,17H,1,10,12H2,2H3/b22-21-/t17-/m1/s1
InChIKeyOIJZMQHHOGQBKV-KTVWJZFRSA-N
XLogP2.94
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7935153
N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43978703
(3S)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51517951
methyl 3-prop-2-enyl-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazole-6-carboxylate
CID 43942617
ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4088237
N-(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43944504
methyl 2-[6-acetamido-2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41223918
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4174021
(3R)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7152787
N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43944505
methyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 41108087
N-(6-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43984671

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (CID 7141470) is methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is C=CCn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is OIJZMQHHOGQBKV-KTVWJZFRSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-3-10-23-14-9-8-13(20(25)26-2)11-18(14)29-21(23)22-19(24)17-12-27-15-6-4-5-7-16(15)28-17/h3-9,11,17H,1,10,12H2,2H3/b22-21-/t17-/m1/s1.
What are the key properties of methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 7141470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).