(2E)-5-[6-(hydroxymethyl)-3-methyl-2H-1,3-benzothiazol-2-yl]-3-methyl-2-phenacylidene-1,3-thiazolidin-4-one

C21H20N2O3S2 — CID 89221499

IUPAC(2E)-5-[6-(hydroxymethyl)-3-methyl-2H-1,3-benzothiazol-2-yl]-3-methyl-2-phenacylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)C(C2Sc3cc(CO)ccc3N2C)S/C1=C/C(=O)c1ccccc1
InChIInChI=1S/C21H20N2O3S2/c1-22-15-9-8-13(12-24)10-17(15)27-21(22)19-20(26)23(2)18(28-19)11-16(25)14-6-4-3-5-7-14/h3-11,19,21,24H,12H2,1-2H3/b18-11+
InChIKeyIPLUDKZRRRHNEN-WOJGMQOQSA-N
MW412.54 g/mol
LogP3.35
Rot. Bonds4

About (2E)-5-[6-(hydroxymethyl)-3-methyl-2H-1,3-benzothiazol-2-yl]-3-methyl-2-phenacylidene-1,3-thiazolidin-4-one

(2E)-5-[6-(hydroxymethyl)-3-methyl-2H-1,3-benzothiazol-2-yl]-3-methyl-2-phenacylidene-1,3-thiazolidin-4-one (PubChem CID 89221499) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is (2E)-5-[6-(hydroxymethyl)-3-methyl-2H-1,3-benzothiazol-2-yl]-3-methyl-2-phenacylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-5-[6-(hydroxymethyl)-3-methyl-2H-1,3-benzothiazol-2-yl]-3-methyl-2-phenacylidene-1,3-thiazolidin-4-one
PubChem CID89221499
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name(2E)-5-[6-(hydroxymethyl)-3-methyl-2H-1,3-benzothiazol-2-yl]-3-methyl-2-phenacylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)C(C2Sc3cc(CO)ccc3N2C)S/C1=C/C(=O)c1ccccc1
InChIInChI=1S/C21H20N2O3S2/c1-22-15-9-8-13(12-24)10-17(15)27-21(22)19-20(26)23(2)18(28-19)11-16(25)14-6-4-3-5-7-14/h3-11,19,21,24H,12H2,1-2H3/b18-11+
InChIKeyIPLUDKZRRRHNEN-WOJGMQOQSA-N
XLogP3.35
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-5-[6-(hydroxymethyl)-3-methyl-2H-1,3-benzothiazol-2-yl]-3-methyl-2-phenacylidene-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-5-[6-(hydroxymethyl)-3-methyl-2H-1,3-benzothiazol-2-yl]-3-methyl-2-phenacylidene-1,3-thiazolidin-4-one (CID 89221499) is (2E)-5-[6-(hydroxymethyl)-3-methyl-2H-1,3-benzothiazol-2-yl]-3-methyl-2-phenacylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-5-[6-(hydroxymethyl)-3-methyl-2H-1,3-benzothiazol-2-yl]-3-methyl-2-phenacylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-5-[6-(hydroxymethyl)-3-methyl-2H-1,3-benzothiazol-2-yl]-3-methyl-2-phenacylidene-1,3-thiazolidin-4-one is CN1C(=O)C(C2Sc3cc(CO)ccc3N2C)S/C1=C/C(=O)c1ccccc1.
What is the InChIKey of (2E)-5-[6-(hydroxymethyl)-3-methyl-2H-1,3-benzothiazol-2-yl]-3-methyl-2-phenacylidene-1,3-thiazolidin-4-one?
The InChIKey is IPLUDKZRRRHNEN-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-22-15-9-8-13(12-24)10-17(15)27-21(22)19-20(26)23(2)18(28-19)11-16(25)14-6-4-3-5-7-14/h3-11,19,21,24H,12H2,1-2H3/b18-11+.
What are the key properties of (2E)-5-[6-(hydroxymethyl)-3-methyl-2H-1,3-benzothiazol-2-yl]-3-methyl-2-phenacylidene-1,3-thiazolidin-4-one?
(2E)-5-[6-(hydroxymethyl)-3-methyl-2H-1,3-benzothiazol-2-yl]-3-methyl-2-phenacylidene-1,3-thiazolidin-4-one has a molecular weight of 412.54 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-[6-(hydroxymethyl)-3-methyl-2H-1,3-benzothiazol-2-yl]-3-methyl-2-phenacylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89221499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).