N-(1,3-benzothiazol-7-ylmethyl)-1,1-dioxothiane-4-carboxamide

C14H16N2O3S2 — CID 163317785

IUPACN-(1,3-benzothiazol-7-ylmethyl)-1,1-dioxothiane-4-carboxamide
SMILESO=C(NCc1cccc2ncsc12)C1CCS(=O)(=O)CC1
InChIInChI=1S/C14H16N2O3S2/c17-14(10-4-6-21(18,19)7-5-10)15-8-11-2-1-3-12-13(11)20-9-16-12/h1-3,9-10H,4-8H2,(H,15,17)
InChIKeyYXJAEGQRZDNQCD-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.74
Rot. Bonds3

About N-(1,3-benzothiazol-7-ylmethyl)-1,1-dioxothiane-4-carboxamide

N-(1,3-benzothiazol-7-ylmethyl)-1,1-dioxothiane-4-carboxamide (PubChem CID 163317785) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is N-(1,3-benzothiazol-7-ylmethyl)-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-7-ylmethyl)-1,1-dioxothiane-4-carboxamide
PubChem CID163317785
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC NameN-(1,3-benzothiazol-7-ylmethyl)-1,1-dioxothiane-4-carboxamide
SMILESO=C(NCc1cccc2ncsc12)C1CCS(=O)(=O)CC1
InChIInChI=1S/C14H16N2O3S2/c17-14(10-4-6-21(18,19)7-5-10)15-8-11-2-1-3-12-13(11)20-9-16-12/h1-3,9-10H,4-8H2,(H,15,17)
InChIKeyYXJAEGQRZDNQCD-UHFFFAOYSA-N
XLogP1.74
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1,3-benzothiazol-7-ylmethyl)-1,1-dioxothiane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzothiazol-7-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
CID 164695892
N-(1,3-benzothiazol-7-ylmethyl)-2-[4-(hydroxymethyl)phenyl]acetamide
CID 163304872
N-(1,3-benzothiazol-7-ylmethyl)-2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]acetamide
CID 171385312
methyl 2-(1,3-benzothiazol-7-yl)acetate
CID 162379786
N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 47160065
N-(1,3-benzothiazol-7-ylmethyl)-1-(pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
CID 163308250
(3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide
CID 95254525
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 55714786
7-(chloromethyl)-1,3-benzothiazole
CID 14096730
N-[(2-chlorophenyl)methyl]thiane-4-carboxamide
CID 110851376
N-[[2-(hydroxymethyl)phenyl]methyl]cyclopropanecarboxamide
CID 110902492
N-[(2-hydroxyphenyl)methyl]cyclopentanecarboxamide
CID 110470991

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-7-ylmethyl)-1,1-dioxothiane-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-7-ylmethyl)-1,1-dioxothiane-4-carboxamide (CID 163317785) is N-(1,3-benzothiazol-7-ylmethyl)-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-7-ylmethyl)-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-7-ylmethyl)-1,1-dioxothiane-4-carboxamide is O=C(NCc1cccc2ncsc12)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-(1,3-benzothiazol-7-ylmethyl)-1,1-dioxothiane-4-carboxamide?
The InChIKey is YXJAEGQRZDNQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c17-14(10-4-6-21(18,19)7-5-10)15-8-11-2-1-3-12-13(11)20-9-16-12/h1-3,9-10H,4-8H2,(H,15,17).
What are the key properties of N-(1,3-benzothiazol-7-ylmethyl)-1,1-dioxothiane-4-carboxamide?
N-(1,3-benzothiazol-7-ylmethyl)-1,1-dioxothiane-4-carboxamide has a molecular weight of 324.43 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-7-ylmethyl)-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 163317785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).