N-(4-chloro-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide

C20H17ClN4OS2 — CID 30868388

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide
SMILESCSc1cccc(C(=O)N(CCn2cccn2)c2nc3c(Cl)cccc3s2)c1
InChIInChI=1S/C20H17ClN4OS2/c1-27-15-6-2-5-14(13-15)19(26)25(12-11-24-10-4-9-22-24)20-23-18-16(21)7-3-8-17(18)28-20/h2-10,13H,11-12H2,1H3
InChIKeyNPLCWSAIAPOJFI-UHFFFAOYSA-N
MW428.97 g/mol
LogP5.22
Rot. Bonds6

About N-(4-chloro-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide

N-(4-chloro-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide (PubChem CID 30868388) has the molecular formula C20H17ClN4OS2 and a molecular weight of 428.97 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide
PubChem CID30868388
Molecular FormulaC20H17ClN4OS2
Molecular Weight428.97 g/mol
Exact Mass428.05
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide
SMILESCSc1cccc(C(=O)N(CCn2cccn2)c2nc3c(Cl)cccc3s2)c1
InChIInChI=1S/C20H17ClN4OS2/c1-27-15-6-2-5-14(13-15)19(26)25(12-11-24-10-4-9-22-24)20-23-18-16(21)7-3-8-17(18)28-20/h2-10,13H,11-12H2,1H3
InChIKeyNPLCWSAIAPOJFI-UHFFFAOYSA-N
XLogP5.22
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.97
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide (CID 30868388) is N-(4-chloro-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide is CSc1cccc(C(=O)N(CCn2cccn2)c2nc3c(Cl)cccc3s2)c1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide?
The InChIKey is NPLCWSAIAPOJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS2/c1-27-15-6-2-5-14(13-15)19(26)25(12-11-24-10-4-9-22-24)20-23-18-16(21)7-3-8-17(18)28-20/h2-10,13H,11-12H2,1H3.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide has a molecular weight of 428.97 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide is sourced from PubChem (CID 30868388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).