N-[(4E)-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]benzamide

C34H25N5O3S2 — CID 6271865

IUPACN-[(4E)-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]benzamide
SMILESCc1cccc(-n2c(=O)/c(=C3/Sc4ccccc4N3C)s/c2=C2/C(=O)N(c3ccccc3)N=C2NC(=O)c2ccccc2)c1
InChIInChI=1S/C34H25N5O3S2/c1-21-12-11-17-24(20-21)38-32(42)28(34-37(2)25-18-9-10-19-26(25)43-34)44-33(38)27-29(35-30(40)22-13-5-3-6-14-22)36-39(31(27)41)23-15-7-4-8-16-23/h3-20H,1-2H3,(H,35,36,40)/b33-27+,34-28-
InChIKeyWMWLUXGRMNRORH-ROCGJNGWSA-N
MW615.74 g/mol
LogP4.46
Rot. Bonds3

About N-[(4E)-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]benzamide

N-[(4E)-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]benzamide (PubChem CID 6271865) has the molecular formula C34H25N5O3S2 and a molecular weight of 615.74 g/mol. Its IUPAC name is N-[(4E)-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[(4E)-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]benzamide
PubChem CID6271865
Molecular FormulaC34H25N5O3S2
Molecular Weight615.74 g/mol
Exact Mass615.14
IUPAC NameN-[(4E)-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]benzamide
SMILESCc1cccc(-n2c(=O)/c(=C3/Sc4ccccc4N3C)s/c2=C2/C(=O)N(c3ccccc3)N=C2NC(=O)c2ccccc2)c1
InChIInChI=1S/C34H25N5O3S2/c1-21-12-11-17-24(20-21)38-32(42)28(34-37(2)25-18-9-10-19-26(25)43-34)44-33(38)27-29(35-30(40)22-13-5-3-6-14-22)36-39(31(27)41)23-15-7-4-8-16-23/h3-20H,1-2H3,(H,35,36,40)/b33-27+,34-28-
InChIKeyWMWLUXGRMNRORH-ROCGJNGWSA-N
XLogP4.46
TPSA87.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.74
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4E)-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]benzamide?
The IUPAC name of N-[(4E)-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]benzamide (CID 6271865) is N-[(4E)-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]benzamide.
What is the SMILES notation for N-[(4E)-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]benzamide?
The canonical SMILES for N-[(4E)-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]benzamide is Cc1cccc(-n2c(=O)/c(=C3/Sc4ccccc4N3C)s/c2=C2/C(=O)N(c3ccccc3)N=C2NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[(4E)-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]benzamide?
The InChIKey is WMWLUXGRMNRORH-ROCGJNGWSA-N. The full InChI is InChI=1S/C34H25N5O3S2/c1-21-12-11-17-24(20-21)38-32(42)28(34-37(2)25-18-9-10-19-26(25)43-34)44-33(38)27-29(35-30(40)22-13-5-3-6-14-22)36-39(31(27)41)23-15-7-4-8-16-23/h3-20H,1-2H3,(H,35,36,40)/b33-27+,34-28-.
What are the key properties of N-[(4E)-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]benzamide?
N-[(4E)-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]benzamide has a molecular weight of 615.74 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E)-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]benzamide is sourced from PubChem (CID 6271865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).