N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide

C21H19ClN4OS2 — CID 30460913

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCSc1ccc(CC(=O)N(CCn2cccn2)c2nc3c(Cl)cccc3s2)cc1
InChIInChI=1S/C21H19ClN4OS2/c1-28-16-8-6-15(7-9-16)14-19(27)26(13-12-25-11-3-10-23-25)21-24-20-17(22)4-2-5-18(20)29-21/h2-11H,12-14H2,1H3
InChIKeyMRRXWVJGJTWTTD-UHFFFAOYSA-N
MW443.00 g/mol
LogP5.14
Rot. Bonds7

About N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide

N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide (PubChem CID 30460913) has the molecular formula C21H19ClN4OS2 and a molecular weight of 443.00 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
PubChem CID30460913
Molecular FormulaC21H19ClN4OS2
Molecular Weight443.00 g/mol
Exact Mass442.07
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCSc1ccc(CC(=O)N(CCn2cccn2)c2nc3c(Cl)cccc3s2)cc1
InChIInChI=1S/C21H19ClN4OS2/c1-28-16-8-6-15(7-9-16)14-19(27)26(13-12-25-11-3-10-23-25)21-24-20-17(22)4-2-5-18(20)29-21/h2-11H,12-14H2,1H3
InChIKeyMRRXWVJGJTWTTD-UHFFFAOYSA-N
XLogP5.14
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.00
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide
CID 30460617
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460934
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462340
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)cyclopropanecarboxamide
CID 30868374
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462662
N-(4-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide
CID 30460845
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462260
(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-pyrazol-1-ylethyl)prop-2-enamide
CID 30460762
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)butanamide
CID 30462581
N-(4-chloro-1,3-benzothiazol-2-yl)-4-pentoxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 30460774
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462356
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30462605

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide (CID 30460913) is N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide is CSc1ccc(CC(=O)N(CCn2cccn2)c2nc3c(Cl)cccc3s2)cc1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
The InChIKey is MRRXWVJGJTWTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4OS2/c1-28-16-8-6-15(7-9-16)14-19(27)26(13-12-25-11-3-10-23-25)21-24-20-17(22)4-2-5-18(20)29-21/h2-11H,12-14H2,1H3.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide has a molecular weight of 443.00 g/mol, XLogP of 5.14, 7 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)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide is sourced from PubChem (CID 30460913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).