6-[2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C26H18ClN5O2S — CID 22333270

IUPAC6-[2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3csc(Nc4cc(-c5ccc(Cl)cc5)nn4-c4ccccc4)n3)cc2N1
InChIInChI=1S/C26H18ClN5O2S/c27-18-9-6-16(7-10-18)20-13-24(32(31-20)19-4-2-1-3-5-19)30-26-29-22(15-35-26)17-8-11-23-21(12-17)28-25(33)14-34-23/h1-13,15H,14H2,(H,28,33)(H,29,30)
InChIKeyMOTDTLBMMFPYIE-UHFFFAOYSA-N
MW499.98 g/mol
LogP6.39
Rot. Bonds5

About 6-[2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 22333270) has the molecular formula C26H18ClN5O2S and a molecular weight of 499.98 g/mol. Its IUPAC name is 6-[2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID22333270
Molecular FormulaC26H18ClN5O2S
Molecular Weight499.98 g/mol
Exact Mass499.09
IUPAC Name6-[2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3csc(Nc4cc(-c5ccc(Cl)cc5)nn4-c4ccccc4)n3)cc2N1
InChIInChI=1S/C26H18ClN5O2S/c27-18-9-6-16(7-10-18)20-13-24(32(31-20)19-4-2-1-3-5-19)30-26-29-22(15-35-26)17-8-11-23-21(12-17)28-25(33)14-34-23/h1-13,15H,14H2,(H,28,33)(H,29,30)
InChIKeyMOTDTLBMMFPYIE-UHFFFAOYSA-N
XLogP6.39
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.98
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 22333269
6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 116968112
6-[6-(4-chlorophenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one
CID 86093145
6-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2468356
6-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 7529091
6-oxo-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 146021859
N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-3-phenylsulfanylpropanamide
CID 146021892
6-(2-amino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 2061961
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]acetamide
CID 21001919
ethane;6-[2-(1H-indazol-5-ylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 143370576
6-(2-thiophen-2-yl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 7529130
6-oxo-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-1H-pyridazine-3-carboxamide
CID 146021862

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 22333270) is 6-[2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3csc(Nc4cc(-c5ccc(Cl)cc5)nn4-c4ccccc4)n3)cc2N1.
What is the InChIKey of 6-[2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is MOTDTLBMMFPYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN5O2S/c27-18-9-6-16(7-10-18)20-13-24(32(31-20)19-4-2-1-3-5-19)30-26-29-22(15-35-26)17-8-11-23-21(12-17)28-25(33)14-34-23/h1-13,15H,14H2,(H,28,33)(H,29,30).
What are the key properties of 6-[2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 499.98 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 22333270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).