1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea

C13H15N3O3S2 — CID 129370179

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
SMILESCc1nc2ccc(NC(=O)N[C@@H]3CCS(=O)(=O)C3)cc2s1
InChIInChI=1S/C13H15N3O3S2/c1-8-14-11-3-2-9(6-12(11)20-8)15-13(17)16-10-4-5-21(18,19)7-10/h2-3,6,10H,4-5,7H2,1H3,(H2,15,16,17)/t10-/m1/s1
InChIKeyMLQWMGLXAZXOGX-SNVBAGLBSA-N
MW325.42 g/mol
LogP1.91
Rot. Bonds2

About 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea

1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea (PubChem CID 129370179) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
PubChem CID129370179
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
SMILESCc1nc2ccc(NC(=O)N[C@@H]3CCS(=O)(=O)C3)cc2s1
InChIInChI=1S/C13H15N3O3S2/c1-8-14-11-3-2-9(6-12(11)20-8)15-13(17)16-10-4-5-21(18,19)7-10/h2-3,6,10H,4-5,7H2,1H3,(H2,15,16,17)/t10-/m1/s1
InChIKeyMLQWMGLXAZXOGX-SNVBAGLBSA-N
XLogP1.91
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea with MolForge

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Related Compounds

tert-butyl 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoylamino]piperidine-1-carboxylate
CID 25070782
(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 51939886
1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 52592483
1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea
CID 3566433
1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 75920789
1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47191942
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
CID 7236834
2-(cyclopentylamino)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 60848317
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide
CID 102566392
4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674363
N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 43702522
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 95145687

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea (CID 129370179) is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea is Cc1nc2ccc(NC(=O)N[C@@H]3CCS(=O)(=O)C3)cc2s1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
The InChIKey is MLQWMGLXAZXOGX-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-8-14-11-3-2-9(6-12(11)20-8)15-13(17)16-10-4-5-21(18,19)7-10/h2-3,6,10H,4-5,7H2,1H3,(H2,15,16,17)/t10-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea has a molecular weight of 325.42 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea is sourced from PubChem (CID 129370179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).