(E)-N-(1,3-benzothiazol-2-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide

C24H25N3O4S2 — CID 55538530

IUPAC(E)-N-(1,3-benzothiazol-2-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)N(CC1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C24H25N3O4S2/c28-23(13-10-18-8-11-19(12-9-18)27-14-4-16-33(27,29)30)26(17-20-5-3-15-31-20)24-25-21-6-1-2-7-22(21)32-24/h1-2,6-13,20H,3-5,14-17H2/b13-10+
InChIKeyFRAIGEACOYQJRE-JLHYYAGUSA-N
MW483.62 g/mol
LogP4.06
Rot. Bonds6

About (E)-N-(1,3-benzothiazol-2-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide

(E)-N-(1,3-benzothiazol-2-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 55538530) has the molecular formula C24H25N3O4S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID55538530
Molecular FormulaC24H25N3O4S2
Molecular Weight483.62 g/mol
Exact Mass483.13
IUPAC Name(E)-N-(1,3-benzothiazol-2-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)N(CC1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C24H25N3O4S2/c28-23(13-10-18-8-11-19(12-9-18)27-14-4-16-33(27,29)30)26(17-20-5-3-15-31-20)24-25-21-6-1-2-7-22(21)32-24/h1-2,6-13,20H,3-5,14-17H2/b13-10+
InChIKeyFRAIGEACOYQJRE-JLHYYAGUSA-N
XLogP4.06
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 2604276
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 43064010
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 26115916
N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 35770350
N-(1,3-benzothiazol-2-yl)-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 4885151
N-(1,3-benzothiazol-2-yl)-6-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 41071615
N-(1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8023198
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-9H-xanthene-9-carboxamide
CID 30705944
N-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2522203
(E)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 44948392
N-(1,3-benzothiazol-2-yl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 42589892
N-(1,3-benzothiazol-2-yl)-6-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 31111341

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 55538530) is (E)-N-(1,3-benzothiazol-2-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)N(CC1CCCO1)c1nc2ccccc2s1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is FRAIGEACOYQJRE-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H25N3O4S2/c28-23(13-10-18-8-11-19(12-9-18)27-14-4-16-33(27,29)30)26(17-20-5-3-15-31-20)24-25-21-6-1-2-7-22(21)32-24/h1-2,6-13,20H,3-5,14-17H2/b13-10+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
(E)-N-(1,3-benzothiazol-2-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 483.62 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 55538530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).