N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1-phenylpyrazole-4-carboxamide

C22H22N4O2S — CID 43938175

IUPACN-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2cnn(-c3ccccc3)c2C)sc2ccccc21
InChIInChI=1S/C22H22N4O2S/c1-3-28-14-13-25-19-11-7-8-12-20(19)29-22(25)24-21(27)18-15-23-26(16(18)2)17-9-5-4-6-10-17/h4-12,15H,3,13-14H2,1-2H3/b24-22-
InChIKeyLBEIOVOUAYLESP-GYHWCHFESA-N
MW406.51 g/mol
LogP3.97
Rot. Bonds6

About N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1-phenylpyrazole-4-carboxamide

N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 43938175) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID43938175
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2cnn(-c3ccccc3)c2C)sc2ccccc21
InChIInChI=1S/C22H22N4O2S/c1-3-28-14-13-25-19-11-7-8-12-20(19)29-22(25)24-21(27)18-15-23-26(16(18)2)17-9-5-4-6-10-17/h4-12,15H,3,13-14H2,1-2H3/b24-22-
InChIKeyLBEIOVOUAYLESP-GYHWCHFESA-N
XLogP3.97
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 43980486
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide
CID 4577895
2,5-dichloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
CID 4103243
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
CID 43937225
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 3511357
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
CID 5100755
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide
CID 7523844
methyl 3-(2-ethoxyethyl)-2-(2-methoxycarbonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 43937386
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 40508975
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 41203157
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide
CID 43979960
2-phenoxy-N-(3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983436

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1-phenylpyrazole-4-carboxamide (CID 43938175) is N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1-phenylpyrazole-4-carboxamide is CCOCCn1/c(=N/C(=O)c2cnn(-c3ccccc3)c2C)sc2ccccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is LBEIOVOUAYLESP-GYHWCHFESA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-3-28-14-13-25-19-11-7-8-12-20(19)29-22(25)24-21(27)18-15-23-26(16(18)2)17-9-5-4-6-10-17/h4-12,15H,3,13-14H2,1-2H3/b24-22-.
What are the key properties of N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1-phenylpyrazole-4-carboxamide?
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 43938175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).