2-(1,3-benzothiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate

C16H15N3S3 — CID 127028137

IUPAC2-(1,3-benzothiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESS=C(NCc1cccnc1)SCCc1nc2ccccc2s1
InChIInChI=1S/C16H15N3S3/c20-16(18-11-12-4-3-8-17-10-12)21-9-7-15-19-13-5-1-2-6-14(13)22-15/h1-6,8,10H,7,9,11H2,(H,18,20)
InChIKeyQBOZACVXONDYHL-UHFFFAOYSA-N
MW345.52 g/mol
LogP4.04
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate

2-(1,3-benzothiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 127028137) has the molecular formula C16H15N3S3 and a molecular weight of 345.52 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID127028137
Molecular FormulaC16H15N3S3
Molecular Weight345.52 g/mol
Exact Mass345.04
IUPAC Name2-(1,3-benzothiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESS=C(NCc1cccnc1)SCCc1nc2ccccc2s1
InChIInChI=1S/C16H15N3S3/c20-16(18-11-12-4-3-8-17-10-12)21-9-7-15-19-13-5-1-2-6-14(13)22-15/h1-6,8,10H,7,9,11H2,(H,18,20)
InChIKeyQBOZACVXONDYHL-UHFFFAOYSA-N
XLogP4.04
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(1,3-benzothiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate 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

Camalexin
CID 636970
4-Phenyl-2-(4-pyridyl)thiazole
CID 738483
2-(2-Pyridinyl)benzothiazole
CID 12856
4-Phenyl-2-(pyridin-3-yl)thiazole
CID 701015
5-(1,3-Benzothiazol-2-yl)pyridin-2-amine
CID 4868360
2-(Piperidin-3-yl)-1,3-benzothiazole
CID 2998624
2-(Piperidin-4-yl)-1,3-benzothiazole
CID 1477439
3-[2-(Pyridin-4-yl)-1,3-thiazol-4-yl]pyridine
CID 57384102
2,4-Di(pyridin-3-yl)thiazole
CID 2725997
2-Phenyl-4-pyridin-3-yl-1,3-thiazole
CID 2725998
1H-Indole, 3-(2-pyridin-3-yl-thiazol-4-yl)-
CID 711817
3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1H-indole
CID 711829

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate (CID 127028137) is 2-(1,3-benzothiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate is S=C(NCc1cccnc1)SCCc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is QBOZACVXONDYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S3/c20-16(18-11-12-4-3-8-17-10-12)21-9-7-15-19-13-5-1-2-6-14(13)22-15/h1-6,8,10H,7,9,11H2,(H,18,20).
What are the key properties of 2-(1,3-benzothiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
2-(1,3-benzothiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 345.52 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 127028137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).