3-[(4Z)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid

C24H20N4O5S3 — CID 3093963

IUPAC3-[(4Z)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid
SMILESC=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1\C(=O)N(c2cccc(S(=O)(=O)O)c2)N=C1C
InChIInChI=1S/C24H20N4O5S3/c1-4-12-27-22(30)20(24-26(3)17-10-5-6-11-18(17)34-24)35-23(27)19-14(2)25-28(21(19)29)15-8-7-9-16(13-15)36(31,32)33/h4-11,13H,1,12H2,2-3H3,(H,31,32,33)/b23-19-,24-20-
InChIKeyNIRRZPRFTIEDOV-SRPFLQSCSA-N
MW540.65 g/mol
LogP2.22
Rot. Bonds4

About 3-[(4Z)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid

3-[(4Z)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid (PubChem CID 3093963) has the molecular formula C24H20N4O5S3 and a molecular weight of 540.65 g/mol. Its IUPAC name is 3-[(4Z)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[(4Z)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid
PubChem CID3093963
Molecular FormulaC24H20N4O5S3
Molecular Weight540.65 g/mol
Exact Mass540.06
IUPAC Name3-[(4Z)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid
SMILESC=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1\C(=O)N(c2cccc(S(=O)(=O)O)c2)N=C1C
InChIInChI=1S/C24H20N4O5S3/c1-4-12-27-22(30)20(24-26(3)17-10-5-6-11-18(17)34-24)35-23(27)19-14(2)25-28(21(19)29)15-8-7-9-16(13-15)36(31,32)33/h4-11,13H,1,12H2,2-3H3,(H,31,32,33)/b23-19-,24-20-
InChIKeyNIRRZPRFTIEDOV-SRPFLQSCSA-N
XLogP2.22
TPSA112.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid?
The IUPAC name of 3-[(4Z)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid (CID 3093963) is 3-[(4Z)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid.
What is the SMILES notation for 3-[(4Z)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid?
The canonical SMILES for 3-[(4Z)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid is C=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1\C(=O)N(c2cccc(S(=O)(=O)O)c2)N=C1C.
What is the InChIKey of 3-[(4Z)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid?
The InChIKey is NIRRZPRFTIEDOV-SRPFLQSCSA-N. The full InChI is InChI=1S/C24H20N4O5S3/c1-4-12-27-22(30)20(24-26(3)17-10-5-6-11-18(17)34-24)35-23(27)19-14(2)25-28(21(19)29)15-8-7-9-16(13-15)36(31,32)33/h4-11,13H,1,12H2,2-3H3,(H,31,32,33)/b23-19-,24-20-.
What are the key properties of 3-[(4Z)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid?
3-[(4Z)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid has a molecular weight of 540.65 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 3093963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).