N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C19H14Cl2N2O3S — CID 43944209

IUPACN-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C19H14Cl2N2O3S/c1-2-5-23-17-13(21)9-12(20)10-16(17)27-19(23)22-18(24)11-3-4-14-15(8-11)26-7-6-25-14/h2-4,8-10H,1,5-7H2/b22-19-
InChIKeyQKKRSBXDYCAGHW-QOCHGBHMSA-N
MW421.31 g/mol
LogP4.71
Rot. Bonds3

About N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 43944209) has the molecular formula C19H14Cl2N2O3S and a molecular weight of 421.31 g/mol. Its IUPAC name is N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID43944209
Molecular FormulaC19H14Cl2N2O3S
Molecular Weight421.31 g/mol
Exact Mass420.01
IUPAC NameN-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C19H14Cl2N2O3S/c1-2-5-23-17-13(21)9-12(20)10-16(17)27-19(23)22-18(24)11-3-4-14-15(8-11)26-7-6-25-14/h2-4,8-10H,1,5-7H2/b22-19-
InChIKeyQKKRSBXDYCAGHW-QOCHGBHMSA-N
XLogP4.71
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3506442
N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,4-dimethylbenzamide
CID 43944704
N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 43944396
4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944638
N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide
CID 43944054
N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
CID 43944664
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4080829
methyl 2-[4,6-dichloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204726
5-chloro-2-methoxy-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 43943130
N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
CID 40885698
3-propan-2-ylsulfonyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41148235
2,4-dichloro-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3611708

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 43944209) is N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is C=CCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(Cl)cc(Cl)c21.
What is the InChIKey of N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is QKKRSBXDYCAGHW-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H14Cl2N2O3S/c1-2-5-23-17-13(21)9-12(20)10-16(17)27-19(23)22-18(24)11-3-4-14-15(8-11)26-7-6-25-14/h2-4,8-10H,1,5-7H2/b22-19-.
What are the key properties of N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 421.31 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 43944209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).