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

C13H15N3O3S2 — CID 129392729

IUPAC1-(1,3-benzothiazol-2-yl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
SMILESC[C@]1(NC(=O)Nc2nc3ccccc3s2)CCS(=O)(=O)C1
InChIInChI=1S/C13H15N3O3S2/c1-13(6-7-21(18,19)8-13)16-11(17)15-12-14-9-4-2-3-5-10(9)20-12/h2-5H,6-8H2,1H3,(H2,14,15,16,17)/t13-/m0/s1
InChIKeyOKLNOWZTZJUXHM-ZDUSSCGKSA-N
MW325.42 g/mol
LogP2.00
Rot. Bonds2

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

1-(1,3-benzothiazol-2-yl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea (PubChem CID 129392729) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
PubChem CID129392729
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
SMILESC[C@]1(NC(=O)Nc2nc3ccccc3s2)CCS(=O)(=O)C1
InChIInChI=1S/C13H15N3O3S2/c1-13(6-7-21(18,19)8-13)16-11(17)15-12-14-9-4-2-3-5-10(9)20-12/h2-5H,6-8H2,1H3,(H2,14,15,16,17)/t13-/m0/s1
InChIKeyOKLNOWZTZJUXHM-ZDUSSCGKSA-N
XLogP2.00
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 ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide
CID 877267
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 9337200
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895823
1-(1,3-benzothiazol-2-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 110902621
1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
CID 143832534
1-(1,3-benzothiazol-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110912916
1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea
CID 163322182
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxamide
CID 115443740
N-(1,3-benzothiazol-2-yl)-2-[(3-methylpyrrolidin-3-yl)amino]acetamide
CID 107424029
2-(1,3-benzothiazol-2-ylcarbamoylamino)-2-methylpropanoic acid
CID 61264574
N-(1,3-benzothiazol-2-yl)-2-(1-hydroxycyclohexyl)acetamide
CID 111536402

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea (CID 129392729) is 1-(1,3-benzothiazol-2-yl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea is C[C@]1(NC(=O)Nc2nc3ccccc3s2)CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea?
The InChIKey is OKLNOWZTZJUXHM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-13(6-7-21(18,19)8-13)16-11(17)15-12-14-9-4-2-3-5-10(9)20-12/h2-5H,6-8H2,1H3,(H2,14,15,16,17)/t13-/m0/s1.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea?
1-(1,3-benzothiazol-2-yl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea has a molecular weight of 325.42 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea is sourced from PubChem (CID 129392729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).