(3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide

C14H14N2O5S2 — CID 39996393

IUPAC(3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide
SMILESO=C(Nc1nc2cc3c(cc2s1)OCCO3)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H14N2O5S2/c17-13(8-1-4-23(18,19)7-8)16-14-15-9-5-10-11(6-12(9)22-14)21-3-2-20-10/h5-6,8H,1-4,7H2,(H,15,16,17)/t8-/m1/s1
InChIKeyKJLDEIBBEBIKSQ-MRVPVSSYSA-N
MW354.41 g/mol
LogP1.44
Rot. Bonds2

About (3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide

(3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 39996393) has the molecular formula C14H14N2O5S2 and a molecular weight of 354.41 g/mol. Its IUPAC name is (3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide
PubChem CID39996393
Molecular FormulaC14H14N2O5S2
Molecular Weight354.41 g/mol
Exact Mass354.03
IUPAC Name(3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide
SMILESO=C(Nc1nc2cc3c(cc2s1)OCCO3)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H14N2O5S2/c17-13(8-1-4-23(18,19)7-8)16-14-15-9-5-10-11(6-12(9)22-14)21-3-2-20-10/h5-6,8H,1-4,7H2,(H,15,16,17)/t8-/m1/s1
InChIKeyKJLDEIBBEBIKSQ-MRVPVSSYSA-N
XLogP1.44
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 40952904
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 55790008
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 42146599
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)thietane-3-carboxamide
CID 167949704
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 134041080
2-cyclohexyl-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide
CID 43989525
N-(2-chloro-1,3-benzothiazol-6-yl)-1,1-dioxothiolane-3-carboxamide
CID 126816709
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-methylbutanamide
CID 24626023
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 154747635
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide
CID 5310257
(2R)-2-acetamido-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide
CID 92830094
2-cyano-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide
CID 154837909

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide (CID 39996393) is (3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide is O=C(Nc1nc2cc3c(cc2s1)OCCO3)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is KJLDEIBBEBIKSQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H14N2O5S2/c17-13(8-1-4-23(18,19)7-8)16-14-15-9-5-10-11(6-12(9)22-14)21-3-2-20-10/h5-6,8H,1-4,7H2,(H,15,16,17)/t8-/m1/s1.
What are the key properties of (3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide?
(3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 39996393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).