3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-methylurea

C11H12ClN3O2S2 — CID 15005968

IUPAC3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-methylurea
SMILESCN(O)C(=O)NCCSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C11H12ClN3O2S2/c1-15(17)10(16)13-4-5-18-11-14-8-6-7(12)2-3-9(8)19-11/h2-3,6,17H,4-5H2,1H3,(H,13,16)
InChIKeyRGVKCIJTRDLGRT-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.07
Rot. Bonds4

About 3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-methylurea

3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-methylurea (PubChem CID 15005968) has the molecular formula C11H12ClN3O2S2 and a molecular weight of 317.82 g/mol. Its IUPAC name is 3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-methylurea.

Molecular Properties

Compound Name3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-methylurea
PubChem CID15005968
Molecular FormulaC11H12ClN3O2S2
Molecular Weight317.82 g/mol
Exact Mass317.01
IUPAC Name3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-methylurea
SMILESCN(O)C(=O)NCCSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C11H12ClN3O2S2/c1-15(17)10(16)13-4-5-18-11-14-8-6-7(12)2-3-9(8)19-11/h2-3,6,17H,4-5H2,1H3,(H,13,16)
InChIKeyRGVKCIJTRDLGRT-UHFFFAOYSA-N
XLogP3.07
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-methylurea?
The IUPAC name of 3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-methylurea (CID 15005968) is 3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-methylurea.
What is the SMILES notation for 3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-methylurea?
The canonical SMILES for 3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-methylurea is CN(O)C(=O)NCCSc1nc2cc(Cl)ccc2s1.
What is the InChIKey of 3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-methylurea?
The InChIKey is RGVKCIJTRDLGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2S2/c1-15(17)10(16)13-4-5-18-11-14-8-6-7(12)2-3-9(8)19-11/h2-3,6,17H,4-5H2,1H3,(H,13,16).
What are the key properties of 3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-methylurea?
3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-methylurea has a molecular weight of 317.82 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-methylurea is sourced from PubChem (CID 15005968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).