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

C18H26N4O3S2 — CID 97341944

IUPAC3-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]urea
SMILESCCN(CC)CCN(C(=O)Nc1nc2ccccc2s1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H26N4O3S2/c1-3-21(4-2)10-11-22(14-9-12-27(24,25)13-14)18(23)20-17-19-15-7-5-6-8-16(15)26-17/h5-8,14H,3-4,9-13H2,1-2H3,(H,19,20,23)/t14-/m0/s1
InChIKeyFKJSLJWMIHBYSS-AWEZNQCLSA-N
MW410.57 g/mol
LogP2.66
Rot. Bonds7

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

3-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]urea (PubChem CID 97341944) has the molecular formula C18H26N4O3S2 and a molecular weight of 410.57 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]urea.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]urea
PubChem CID97341944
Molecular FormulaC18H26N4O3S2
Molecular Weight410.57 g/mol
Exact Mass410.14
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]urea
SMILESCCN(CC)CCN(C(=O)Nc1nc2ccccc2s1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H26N4O3S2/c1-3-21(4-2)10-11-22(14-9-12-27(24,25)13-14)18(23)20-17-19-15-7-5-6-8-16(15)26-17/h5-8,14H,3-4,9-13H2,1-2H3,(H,19,20,23)/t14-/m0/s1
InChIKeyFKJSLJWMIHBYSS-AWEZNQCLSA-N
XLogP2.66
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 7756953
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CID 112808581
1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
CID 97319612
3-(1,3-benzothiazol-2-yl)-1-cyclopropyl-1-(furan-2-ylmethyl)urea
CID 43053214
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320387
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylquinoxaline-2-carboxamide
CID 110853820
N-(1,3-benzothiazol-2-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80520523
N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551
[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
CID 16565895
3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108989871
1-butyl-3-(3,4-dichlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 97098519

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]urea?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]urea (CID 97341944) is 3-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]urea.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]urea?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]urea is CCN(CC)CCN(C(=O)Nc1nc2ccccc2s1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]urea?
The InChIKey is FKJSLJWMIHBYSS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N4O3S2/c1-3-21(4-2)10-11-22(14-9-12-27(24,25)13-14)18(23)20-17-19-15-7-5-6-8-16(15)26-17/h5-8,14H,3-4,9-13H2,1-2H3,(H,19,20,23)/t14-/m0/s1.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]urea?
3-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]urea has a molecular weight of 410.57 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]urea is sourced from PubChem (CID 97341944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).