3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-(4-methoxyphenyl)-1-methylurea

C20H18N4O4S — CID 126143251

IUPAC3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(N(C)C(=O)Nc2ccc3nc(N4C(=O)CCC4=O)sc3c2)cc1
InChIInChI=1S/C20H18N4O4S/c1-23(13-4-6-14(28-2)7-5-13)19(27)21-12-3-8-15-16(11-12)29-20(22-15)24-17(25)9-10-18(24)26/h3-8,11H,9-10H2,1-2H3,(H,21,27)
InChIKeyZFXDWRPSKHLHOG-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.63
Rot. Bonds4

About 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-(4-methoxyphenyl)-1-methylurea

3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-(4-methoxyphenyl)-1-methylurea (PubChem CID 126143251) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-(4-methoxyphenyl)-1-methylurea.

Molecular Properties

Compound Name3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-(4-methoxyphenyl)-1-methylurea
PubChem CID126143251
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(N(C)C(=O)Nc2ccc3nc(N4C(=O)CCC4=O)sc3c2)cc1
InChIInChI=1S/C20H18N4O4S/c1-23(13-4-6-14(28-2)7-5-13)19(27)21-12-3-8-15-16(11-12)29-20(22-15)24-17(25)9-10-18(24)26/h3-8,11H,9-10H2,1-2H3,(H,21,27)
InChIKeyZFXDWRPSKHLHOG-UHFFFAOYSA-N
XLogP3.63
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxyphenyl)-N-methyl-1,3-benzothiazole-6-carboxamide
CID 40612857
3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1,1-di(propan-2-yl)urea
CID 126148165
3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-phenylurea
CID 126146907
3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-naphthalen-2-ylurea
CID 126142296
1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-methoxyphenyl)urea
CID 126143751
1-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea
CID 126146066
3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-phenyl-1-prop-2-enylurea
CID 126154439
N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]azepane-1-carboxamide
CID 126152037
1-cyclopropyl-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea
CID 126140188
1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-hydroxyethyl)urea
CID 126142806
N-[4-(dimethylamino)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611514
N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 91344737

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-(4-methoxyphenyl)-1-methylurea?
The IUPAC name of 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-(4-methoxyphenyl)-1-methylurea (CID 126143251) is 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-(4-methoxyphenyl)-1-methylurea.
What is the SMILES notation for 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-(4-methoxyphenyl)-1-methylurea?
The canonical SMILES for 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-(4-methoxyphenyl)-1-methylurea is COc1ccc(N(C)C(=O)Nc2ccc3nc(N4C(=O)CCC4=O)sc3c2)cc1.
What is the InChIKey of 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-(4-methoxyphenyl)-1-methylurea?
The InChIKey is ZFXDWRPSKHLHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-23(13-4-6-14(28-2)7-5-13)19(27)21-12-3-8-15-16(11-12)29-20(22-15)24-17(25)9-10-18(24)26/h3-8,11H,9-10H2,1-2H3,(H,21,27).
What are the key properties of 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-(4-methoxyphenyl)-1-methylurea?
3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-(4-methoxyphenyl)-1-methylurea has a molecular weight of 410.46 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-(4-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 126143251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).