1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(furan-2-ylmethyl)urea

C21H14N4O4S — CID 126142980

IUPAC1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(furan-2-ylmethyl)urea
SMILESO=C(NCc1ccco1)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1
InChIInChI=1S/C21H14N4O4S/c26-18-14-5-1-2-6-15(14)19(27)25(18)21-24-16-8-7-12(10-17(16)30-21)23-20(28)22-11-13-4-3-9-29-13/h1-10H,11H2,(H2,22,23,28)
InChIKeyYLENVOCPCMEBEJ-UHFFFAOYSA-N
MW418.43 g/mol
LogP4.01
Rot. Bonds4

About 1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(furan-2-ylmethyl)urea

1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(furan-2-ylmethyl)urea (PubChem CID 126142980) has the molecular formula C21H14N4O4S and a molecular weight of 418.43 g/mol. Its IUPAC name is 1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(furan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(furan-2-ylmethyl)urea
PubChem CID126142980
Molecular FormulaC21H14N4O4S
Molecular Weight418.43 g/mol
Exact Mass418.07
IUPAC Name1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(furan-2-ylmethyl)urea
SMILESO=C(NCc1ccco1)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1
InChIInChI=1S/C21H14N4O4S/c26-18-14-5-1-2-6-15(14)19(27)25(18)21-24-16-8-7-12(10-17(16)30-21)23-20(28)22-11-13-4-3-9-29-13/h1-10H,11H2,(H2,22,23,28)
InChIKeyYLENVOCPCMEBEJ-UHFFFAOYSA-N
XLogP4.01
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]urea
CID 126138217
1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(4-methylphenyl)urea
CID 126139632
methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate
CID 126142575
1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-hydroxyethyl)urea
CID 126142806
N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-2,2-diphenylacetamide
CID 35335039
1-(furan-2-ylmethyl)-3-(1-methylbenzotriazol-5-yl)urea
CID 893567
N'-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-N-(furan-2-ylmethyl)pentanediamide
CID 3831618
2-[(3,4-dichlorophenyl)carbamoylamino]-N-(furan-2-ylmethyl)acetamide
CID 18101847
1-(3-chloro-4-piperidin-1-ylphenyl)-3-(furan-2-ylmethyl)urea
CID 60590963
N-(furan-2-ylmethyl)-N'-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pentanediamide
CID 3316015
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-N-(furan-2-ylmethyl)acetamide
CID 110343476
1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(furan-2-ylmethoxymethyl)phenyl]urea
CID 55819421

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(furan-2-ylmethyl)urea?
The IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(furan-2-ylmethyl)urea (CID 126142980) is 1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(furan-2-ylmethyl)urea.
What is the SMILES notation for 1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(furan-2-ylmethyl)urea?
The canonical SMILES for 1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(furan-2-ylmethyl)urea is O=C(NCc1ccco1)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1.
What is the InChIKey of 1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(furan-2-ylmethyl)urea?
The InChIKey is YLENVOCPCMEBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O4S/c26-18-14-5-1-2-6-15(14)19(27)25(18)21-24-16-8-7-12(10-17(16)30-21)23-20(28)22-11-13-4-3-9-29-13/h1-10H,11H2,(H2,22,23,28).
What are the key properties of 1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(furan-2-ylmethyl)urea?
1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(furan-2-ylmethyl)urea has a molecular weight of 418.43 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(furan-2-ylmethyl)urea is sourced from PubChem (CID 126142980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).