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

C17H12Cl2N2O3S — CID 3506442

IUPACN-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C17H12Cl2N2O3S/c1-21-15-11(19)7-10(18)8-14(15)25-17(21)20-16(22)9-2-3-12-13(6-9)24-5-4-23-12/h2-3,6-8H,4-5H2,1H3/b20-17-
InChIKeyRXRVNRRKQNXZRY-JZJYNLBNSA-N
MW395.27 g/mol
LogP4.06
Rot. Bonds1

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

N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 3506442) has the molecular formula C17H12Cl2N2O3S and a molecular weight of 395.27 g/mol. Its IUPAC name is N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID3506442
Molecular FormulaC17H12Cl2N2O3S
Molecular Weight395.27 g/mol
Exact Mass393.99
IUPAC NameN-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C17H12Cl2N2O3S/c1-21-15-11(19)7-10(18)8-14(15)25-17(21)20-16(22)9-2-3-12-13(6-9)24-5-4-23-12/h2-3,6-8H,4-5H2,1H3/b20-17-
InChIKeyRXRVNRRKQNXZRY-JZJYNLBNSA-N
XLogP4.06
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 3506442) is N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(Cl)cc(Cl)c21.
What is the InChIKey of N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is RXRVNRRKQNXZRY-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H12Cl2N2O3S/c1-21-15-11(19)7-10(18)8-14(15)25-17(21)20-16(22)9-2-3-12-13(6-9)24-5-4-23-12/h2-3,6-8H,4-5H2,1H3/b20-17-.
What are the key properties of N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 395.27 g/mol, XLogP of 4.06, 1 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-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 3506442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).