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

C21H19ClN4OS2 — CID 30460845

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide
SMILESCCSc1ccccc1C(=O)N(CCn1cccn1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C21H19ClN4OS2/c1-2-28-17-9-4-3-7-15(17)20(27)26(14-13-25-12-6-11-23-25)21-24-19-16(22)8-5-10-18(19)29-21/h3-12H,2,13-14H2,1H3
InChIKeyCQRHUNVVMXUBOF-UHFFFAOYSA-N
MW443.00 g/mol
LogP5.61
Rot. Bonds7

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

N-(4-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide (PubChem CID 30460845) 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-ethylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide
PubChem CID30460845
Molecular FormulaC21H19ClN4OS2
Molecular Weight443.00 g/mol
Exact Mass442.07
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide
SMILESCCSc1ccccc1C(=O)N(CCn1cccn1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C21H19ClN4OS2/c1-2-28-17-9-4-3-7-15(17)20(27)26(14-13-25-12-6-11-23-25)21-24-19-16(22)8-5-10-18(19)29-21/h3-12H,2,13-14H2,1H3
InChIKeyCQRHUNVVMXUBOF-UHFFFAOYSA-N
XLogP5.61
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 ≤ 55.61
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)-N-(2-pyrazol-1-ylethyl)cyclopropanecarboxamide
CID 30868374
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460913
(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-pyrazol-1-ylethyl)prop-2-enamide
CID 30460762
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460934
2,4-dichloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide
CID 30461910
N-(4-chloro-1,3-benzothiazol-2-yl)-4-pentoxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 30460774
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide
CID 43962789
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)naphthalene-1-carboxamide
CID 30462105
2-ethylsulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 16841753
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-methylbenzamide
CID 7511707
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide
CID 43962794

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide (CID 30460845) is N-(4-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide is CCSc1ccccc1C(=O)N(CCn1cccn1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide?
The InChIKey is CQRHUNVVMXUBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4OS2/c1-2-28-17-9-4-3-7-15(17)20(27)26(14-13-25-12-6-11-23-25)21-24-19-16(22)8-5-10-18(19)29-21/h3-12H,2,13-14H2,1H3.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide has a molecular weight of 443.00 g/mol, XLogP of 5.61, 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-ethylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide is sourced from PubChem (CID 30460845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).