N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

C13H11N3OS3 — CID 2224482

IUPACN-(1,3-benzothiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESCc1csc(SCC(=O)Nc2nc3ccccc3s2)n1
InChIInChI=1S/C13H11N3OS3/c1-8-6-18-13(14-8)19-7-11(17)16-12-15-9-4-2-3-5-10(9)20-12/h2-6H,7H2,1H3,(H,15,16,17)
InChIKeyPBFXTFALATZQCG-UHFFFAOYSA-N
MW321.45 g/mol
LogP3.79
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide (PubChem CID 2224482) has the molecular formula C13H11N3OS3 and a molecular weight of 321.45 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
PubChem CID2224482
Molecular FormulaC13H11N3OS3
Molecular Weight321.45 g/mol
Exact Mass321.01
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESCc1csc(SCC(=O)Nc2nc3ccccc3s2)n1
InChIInChI=1S/C13H11N3OS3/c1-8-6-18-13(14-8)19-7-11(17)16-12-15-9-4-2-3-5-10(9)20-12/h2-6H,7H2,1H3,(H,15,16,17)
InChIKeyPBFXTFALATZQCG-UHFFFAOYSA-N
XLogP3.79
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methabenzthiazuron
CID 29216
Benzthiazuron
CID 16007
N-(6-Nitro-2-benzothiazolyl)acetamide
CID 731719
N-(4-fluorophenyl)-1,3-benzothiazol-2-amine
CID 2360905
S-2-Benzothiazolyl-2-amino-alpha-(methoxyimino)-4-thiazolethiolacetate, (Z)-
CID 5702580
N-Methylbenzothiazol-2-amine
CID 28160
Anilinobenzothiazole
CID 230981
S-(2-(2-Benzothiazolylamino)-2-oxoethyl) ethanethioate
CID 112568
N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 959639
N-(2-amino-1,3-benzothiazol-6-yl)acetamide
CID 231904
1-(1,3-Benzothiazol-2-yl)-3-phenylurea
CID 726342
N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 953485

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide (CID 2224482) is N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide is Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The InChIKey is PBFXTFALATZQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS3/c1-8-6-18-13(14-8)19-7-11(17)16-12-15-9-4-2-3-5-10(9)20-12/h2-6H,7H2,1H3,(H,15,16,17).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide has a molecular weight of 321.45 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2224482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).