ethyl 2-[4-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-2-yl)phenyl]-3H-benzimidazole-5-carboxylate

C32H25N5O4S — CID 90654784

IUPACethyl 2-[4-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-2-yl)phenyl]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3ccc(-n4nc5c(c4-c4ccccc4)N(C)S(=O)(=O)c4ccccc4-5)cc3)[nH]c2c1
InChIInChI=1S/C32H25N5O4S/c1-3-41-32(38)22-15-18-25-26(19-22)34-31(33-25)21-13-16-23(17-14-21)37-29(20-9-5-4-6-10-20)30-28(35-37)24-11-7-8-12-27(24)42(39,40)36(30)2/h4-19H,3H2,1-2H3,(H,33,34)
InChIKeyIFVONWLVMPHCMV-UHFFFAOYSA-N
MW575.65 g/mol
LogP6.06
Rot. Bonds5

About ethyl 2-[4-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-2-yl)phenyl]-3H-benzimidazole-5-carboxylate

ethyl 2-[4-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-2-yl)phenyl]-3H-benzimidazole-5-carboxylate (PubChem CID 90654784) has the molecular formula C32H25N5O4S and a molecular weight of 575.65 g/mol. Its IUPAC name is ethyl 2-[4-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-2-yl)phenyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-2-yl)phenyl]-3H-benzimidazole-5-carboxylate
PubChem CID90654784
Molecular FormulaC32H25N5O4S
Molecular Weight575.65 g/mol
Exact Mass575.16
IUPAC Nameethyl 2-[4-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-2-yl)phenyl]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3ccc(-n4nc5c(c4-c4ccccc4)N(C)S(=O)(=O)c4ccccc4-5)cc3)[nH]c2c1
InChIInChI=1S/C32H25N5O4S/c1-3-41-32(38)22-15-18-25-26(19-22)34-31(33-25)21-13-16-23(17-14-21)37-29(20-9-5-4-6-10-20)30-28(35-37)24-11-7-8-12-27(24)42(39,40)36(30)2/h4-19H,3H2,1-2H3,(H,33,34)
InChIKeyIFVONWLVMPHCMV-UHFFFAOYSA-N
XLogP6.06
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.65
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-2-yl)phenyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-2-yl)phenyl]-3H-benzimidazole-5-carboxylate (CID 90654784) is ethyl 2-[4-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-2-yl)phenyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-2-yl)phenyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-2-yl)phenyl]-3H-benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(-c3ccc(-n4nc5c(c4-c4ccccc4)N(C)S(=O)(=O)c4ccccc4-5)cc3)[nH]c2c1.
What is the InChIKey of ethyl 2-[4-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-2-yl)phenyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is IFVONWLVMPHCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N5O4S/c1-3-41-32(38)22-15-18-25-26(19-22)34-31(33-25)21-13-16-23(17-14-21)37-29(20-9-5-4-6-10-20)30-28(35-37)24-11-7-8-12-27(24)42(39,40)36(30)2/h4-19H,3H2,1-2H3,(H,33,34).
What are the key properties of ethyl 2-[4-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-2-yl)phenyl]-3H-benzimidazole-5-carboxylate?
ethyl 2-[4-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-2-yl)phenyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 575.65 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-2-yl)phenyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 90654784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).