2-(1,3-benzothiazol-2-yl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one

C21H17F3N4O2S — CID 1388635

IUPAC2-(1,3-benzothiazol-2-yl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCOc1ccc(C/N=C(\C)c2c(C(F)(F)F)[nH]n(-c3nc4ccccc4s3)c2=O)cc1
InChIInChI=1S/C21H17F3N4O2S/c1-12(25-11-13-7-9-14(30-2)10-8-13)17-18(21(22,23)24)27-28(19(17)29)20-26-15-5-3-4-6-16(15)31-20/h3-10,27H,11H2,1-2H3/b25-12+
InChIKeyFCVZWQYRDUOGER-BRJLIKDPSA-N
MW446.45 g/mol
LogP4.81
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 1388635) has the molecular formula C21H17F3N4O2S and a molecular weight of 446.45 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID1388635
Molecular FormulaC21H17F3N4O2S
Molecular Weight446.45 g/mol
Exact Mass446.10
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCOc1ccc(C/N=C(\C)c2c(C(F)(F)F)[nH]n(-c3nc4ccccc4s3)c2=O)cc1
InChIInChI=1S/C21H17F3N4O2S/c1-12(25-11-13-7-9-14(30-2)10-8-13)17-18(21(22,23)24)27-28(19(17)29)20-26-15-5-3-4-6-16(15)31-20/h3-10,27H,11H2,1-2H3/b25-12+
InChIKeyFCVZWQYRDUOGER-BRJLIKDPSA-N
XLogP4.81
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 1388635) is 2-(1,3-benzothiazol-2-yl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is COc1ccc(C/N=C(\C)c2c(C(F)(F)F)[nH]n(-c3nc4ccccc4s3)c2=O)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is FCVZWQYRDUOGER-BRJLIKDPSA-N. The full InChI is InChI=1S/C21H17F3N4O2S/c1-12(25-11-13-7-9-14(30-2)10-8-13)17-18(21(22,23)24)27-28(19(17)29)20-26-15-5-3-4-6-16(15)31-20/h3-10,27H,11H2,1-2H3/b25-12+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 446.45 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 1388635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).