1-[(3E)-5-(4-hydroxyphenyl)-3-[[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]imino]pyrazolidin-1-yl]ethanone

C26H22N6O2S2 — CID 135454957

IUPAC1-[(3E)-5-(4-hydroxyphenyl)-3-[[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]imino]pyrazolidin-1-yl]ethanone
SMILESCC(=O)N1N/C(=N/c2nnc(CN3c4ccccc4Sc4ccccc43)s2)CC1c1ccc(O)cc1
InChIInChI=1S/C26H22N6O2S2/c1-16(33)32-21(17-10-12-18(34)13-11-17)14-24(30-32)27-26-29-28-25(36-26)15-31-19-6-2-4-8-22(19)35-23-9-5-3-7-20(23)31/h2-13,21,34H,14-15H2,1H3,(H,27,29,30)
InChIKeyKVEGVNVAUAMSNP-UHFFFAOYSA-N
MW514.64 g/mol
LogP5.57
Rot. Bonds4

About 1-[(3E)-5-(4-hydroxyphenyl)-3-[[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]imino]pyrazolidin-1-yl]ethanone

1-[(3E)-5-(4-hydroxyphenyl)-3-[[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]imino]pyrazolidin-1-yl]ethanone (PubChem CID 135454957) has the molecular formula C26H22N6O2S2 and a molecular weight of 514.64 g/mol. Its IUPAC name is 1-[(3E)-5-(4-hydroxyphenyl)-3-[[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]imino]pyrazolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3E)-5-(4-hydroxyphenyl)-3-[[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]imino]pyrazolidin-1-yl]ethanone
PubChem CID135454957
Molecular FormulaC26H22N6O2S2
Molecular Weight514.64 g/mol
Exact Mass514.12
IUPAC Name1-[(3E)-5-(4-hydroxyphenyl)-3-[[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]imino]pyrazolidin-1-yl]ethanone
SMILESCC(=O)N1N/C(=N/c2nnc(CN3c4ccccc4Sc4ccccc43)s2)CC1c1ccc(O)cc1
InChIInChI=1S/C26H22N6O2S2/c1-16(33)32-21(17-10-12-18(34)13-11-17)14-24(30-32)27-26-29-28-25(36-26)15-31-19-6-2-4-8-22(19)35-23-9-5-3-7-20(23)31/h2-13,21,34H,14-15H2,1H3,(H,27,29,30)
InChIKeyKVEGVNVAUAMSNP-UHFFFAOYSA-N
XLogP5.57
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-5-(4-hydroxyphenyl)-3-[[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]imino]pyrazolidin-1-yl]ethanone?
The IUPAC name of 1-[(3E)-5-(4-hydroxyphenyl)-3-[[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]imino]pyrazolidin-1-yl]ethanone (CID 135454957) is 1-[(3E)-5-(4-hydroxyphenyl)-3-[[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]imino]pyrazolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3E)-5-(4-hydroxyphenyl)-3-[[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]imino]pyrazolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3E)-5-(4-hydroxyphenyl)-3-[[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]imino]pyrazolidin-1-yl]ethanone is CC(=O)N1N/C(=N/c2nnc(CN3c4ccccc4Sc4ccccc43)s2)CC1c1ccc(O)cc1.
What is the InChIKey of 1-[(3E)-5-(4-hydroxyphenyl)-3-[[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]imino]pyrazolidin-1-yl]ethanone?
The InChIKey is KVEGVNVAUAMSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2S2/c1-16(33)32-21(17-10-12-18(34)13-11-17)14-24(30-32)27-26-29-28-25(36-26)15-31-19-6-2-4-8-22(19)35-23-9-5-3-7-20(23)31/h2-13,21,34H,14-15H2,1H3,(H,27,29,30).
What are the key properties of 1-[(3E)-5-(4-hydroxyphenyl)-3-[[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]imino]pyrazolidin-1-yl]ethanone?
1-[(3E)-5-(4-hydroxyphenyl)-3-[[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]imino]pyrazolidin-1-yl]ethanone has a molecular weight of 514.64 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-5-(4-hydroxyphenyl)-3-[[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]imino]pyrazolidin-1-yl]ethanone is sourced from PubChem (CID 135454957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).