N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C20H18ClN5OS2 — CID 55401674

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)N(C)Cc2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C20H18ClN5OS2/c1-13-7-8-14(9-15(13)21)26-12-22-24-20(26)28-11-19(27)25(2)10-18-23-16-5-3-4-6-17(16)29-18/h3-9,12H,10-11H2,1-2H3
InChIKeyYXISVEIVLWCIKR-UHFFFAOYSA-N
MW443.99 g/mol
LogP4.59
Rot. Bonds6

About N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 55401674) has the molecular formula C20H18ClN5OS2 and a molecular weight of 443.99 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID55401674
Molecular FormulaC20H18ClN5OS2
Molecular Weight443.99 g/mol
Exact Mass443.06
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)N(C)Cc2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C20H18ClN5OS2/c1-13-7-8-14(9-15(13)21)26-12-22-24-20(26)28-11-19(27)25(2)10-18-23-16-5-3-4-6-17(16)29-18/h3-9,12H,10-11H2,1-2H3
InChIKeyYXISVEIVLWCIKR-UHFFFAOYSA-N
XLogP4.59
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.99
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 24665707
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55371359
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 24653118
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 24662734
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
CID 27920346
N-(benzimidazol-1-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24669680
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972
2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573213
N-[(3-chlorophenyl)methyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345074
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 40568616
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 40583406
methyl (2R)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
CID 41038186

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 55401674) is N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is Cc1ccc(-n2cnnc2SCC(=O)N(C)Cc2nc3ccccc3s2)cc1Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is YXISVEIVLWCIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5OS2/c1-13-7-8-14(9-15(13)21)26-12-22-24-20(26)28-11-19(27)25(2)10-18-23-16-5-3-4-6-17(16)29-18/h3-9,12H,10-11H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 443.99 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 55401674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).