1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea

C26H26FN5O5S — CID 178049204

IUPAC1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea
SMILESCOc1ccc(C)c2sc(C(C)(C)NC(=O)Nc3ccc4c(c3F)CN(C3CCC(=O)NC3=O)C4=O)nc12
InChIInChI=1S/C26H26FN5O5S/c1-12-5-9-17(37-4)20-21(12)38-24(30-20)26(2,3)31-25(36)28-15-7-6-13-14(19(15)27)11-32(23(13)35)16-8-10-18(33)29-22(16)34/h5-7,9,16H,8,10-11H2,1-4H3,(H2,28,31,36)(H,29,33,34)
InChIKeyXSUZQFHLDJXYBI-UHFFFAOYSA-N
MW539.59 g/mol
LogP3.57
Rot. Bonds5

About 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea

1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea (PubChem CID 178049204) has the molecular formula C26H26FN5O5S and a molecular weight of 539.59 g/mol. Its IUPAC name is 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea
PubChem CID178049204
Molecular FormulaC26H26FN5O5S
Molecular Weight539.59 g/mol
Exact Mass539.16
IUPAC Name1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea
SMILESCOc1ccc(C)c2sc(C(C)(C)NC(=O)Nc3ccc4c(c3F)CN(C3CCC(=O)NC3=O)C4=O)nc12
InChIInChI=1S/C26H26FN5O5S/c1-12-5-9-17(37-4)20-21(12)38-24(30-20)26(2,3)31-25(36)28-15-7-6-13-14(19(15)27)11-32(23(13)35)16-8-10-18(33)29-22(16)34/h5-7,9,16H,8,10-11H2,1-4H3,(H2,28,31,36)(H,29,33,34)
InChIKeyXSUZQFHLDJXYBI-UHFFFAOYSA-N
XLogP3.57
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea?
The IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea (CID 178049204) is 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea?
The canonical SMILES for 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea is COc1ccc(C)c2sc(C(C)(C)NC(=O)Nc3ccc4c(c3F)CN(C3CCC(=O)NC3=O)C4=O)nc12.
What is the InChIKey of 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea?
The InChIKey is XSUZQFHLDJXYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O5S/c1-12-5-9-17(37-4)20-21(12)38-24(30-20)26(2,3)31-25(36)28-15-7-6-13-14(19(15)27)11-32(23(13)35)16-8-10-18(33)29-22(16)34/h5-7,9,16H,8,10-11H2,1-4H3,(H2,28,31,36)(H,29,33,34).
What are the key properties of 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea?
1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea has a molecular weight of 539.59 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-3-[2-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea is sourced from PubChem (CID 178049204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).