2-[(2-chlorophenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide

C19H13ClF2N4O3S — CID 4776383

IUPAC2-[(2-chlorophenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide
SMILESO=C(Nc1nc2ccc(OC(F)F)cc2s1)c1ccnn1COc1ccccc1Cl
InChIInChI=1S/C19H13ClF2N4O3S/c20-12-3-1-2-4-15(12)28-10-26-14(7-8-23-26)17(27)25-19-24-13-6-5-11(29-18(21)22)9-16(13)30-19/h1-9,18H,10H2,(H,24,25,27)
InChIKeyRQPFLOZTDGMTDN-UHFFFAOYSA-N
MW450.85 g/mol
LogP5.04
Rot. Bonds7

About 2-[(2-chlorophenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide

2-[(2-chlorophenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide (PubChem CID 4776383) has the molecular formula C19H13ClF2N4O3S and a molecular weight of 450.85 g/mol. Its IUPAC name is 2-[(2-chlorophenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorophenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide
PubChem CID4776383
Molecular FormulaC19H13ClF2N4O3S
Molecular Weight450.85 g/mol
Exact Mass450.04
IUPAC Name2-[(2-chlorophenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide
SMILESO=C(Nc1nc2ccc(OC(F)F)cc2s1)c1ccnn1COc1ccccc1Cl
InChIInChI=1S/C19H13ClF2N4O3S/c20-12-3-1-2-4-15(12)28-10-26-14(7-8-23-26)17(27)25-19-24-13-6-5-11(29-18(21)22)9-16(13)30-19/h1-9,18H,10H2,(H,24,25,27)
InChIKeyRQPFLOZTDGMTDN-UHFFFAOYSA-N
XLogP5.04
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.85
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-chlorophenoxy)methyl]-N-[2-(difluoromethoxy)-4-fluorophenyl]pyrazole-3-carboxamide
CID 19507288
5-[(2,4-dichlorophenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 19456959
2-[(2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19507080
2-[(2-chlorophenoxy)methyl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide
CID 19507070
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2,3-dimethoxybenzamide
CID 4776340
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide
CID 19476515
2-[(4-chlorophenoxy)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide
CID 19507558
2-[(4-chlorophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide
CID 19507442
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19461491
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19446714
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19412762
2-(difluoromethoxy)-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 112759261

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 2-[(2-chlorophenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide (CID 4776383) is 2-[(2-chlorophenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-[(2-chlorophenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 2-[(2-chlorophenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide is O=C(Nc1nc2ccc(OC(F)F)cc2s1)c1ccnn1COc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide?
The InChIKey is RQPFLOZTDGMTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N4O3S/c20-12-3-1-2-4-15(12)28-10-26-14(7-8-23-26)17(27)25-19-24-13-6-5-11(29-18(21)22)9-16(13)30-19/h1-9,18H,10H2,(H,24,25,27).
What are the key properties of 2-[(2-chlorophenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide?
2-[(2-chlorophenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide has a molecular weight of 450.85 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 4776383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).