N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C18H13N3O3S2 — CID 3245690

IUPACN-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1nc2ccc3nc(NC(=O)c4ccc5c(c4)OCCO5)sc3c2s1
InChIInChI=1S/C18H13N3O3S2/c1-9-19-11-3-4-12-16(15(11)25-9)26-18(20-12)21-17(22)10-2-5-13-14(8-10)24-7-6-23-13/h2-5,8H,6-7H2,1H3,(H,20,21,22)
InChIKeyIFQFNUKITGLCGT-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.24
Rot. Bonds2

About N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 3245690) has the molecular formula C18H13N3O3S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID3245690
Molecular FormulaC18H13N3O3S2
Molecular Weight383.45 g/mol
Exact Mass383.04
IUPAC NameN-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1nc2ccc3nc(NC(=O)c4ccc5c(c4)OCCO5)sc3c2s1
InChIInChI=1S/C18H13N3O3S2/c1-9-19-11-3-4-12-16(15(11)25-9)26-18(20-12)21-17(22)10-2-5-13-14(8-10)24-7-6-23-13/h2-5,8H,6-7H2,1H3,(H,20,21,22)
InChIKeyIFQFNUKITGLCGT-UHFFFAOYSA-N
XLogP4.24
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 3245690) is N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1nc2ccc3nc(NC(=O)c4ccc5c(c4)OCCO5)sc3c2s1.
What is the InChIKey of N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is IFQFNUKITGLCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S2/c1-9-19-11-3-4-12-16(15(11)25-9)26-18(20-12)21-17(22)10-2-5-13-14(8-10)24-7-6-23-13/h2-5,8H,6-7H2,1H3,(H,20,21,22).
What are the key properties of N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 3245690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).