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

C13H16ClN3O2S2 — CID 15005977

IUPAC3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea
SMILESCC(C)N(O)C(=O)NCCSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C13H16ClN3O2S2/c1-8(2)17(19)12(18)15-5-6-20-13-16-10-7-9(14)3-4-11(10)21-13/h3-4,7-8,19H,5-6H2,1-2H3,(H,15,18)
InChIKeyDWHPFYCYVAFBHA-UHFFFAOYSA-N
MW345.88 g/mol
LogP3.85
Rot. Bonds5

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

3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea (PubChem CID 15005977) has the molecular formula C13H16ClN3O2S2 and a molecular weight of 345.88 g/mol. Its IUPAC name is 3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea.

Molecular Properties

Compound Name3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea
PubChem CID15005977
Molecular FormulaC13H16ClN3O2S2
Molecular Weight345.88 g/mol
Exact Mass345.04
IUPAC Name3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea
SMILESCC(C)N(O)C(=O)NCCSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C13H16ClN3O2S2/c1-8(2)17(19)12(18)15-5-6-20-13-16-10-7-9(14)3-4-11(10)21-13/h3-4,7-8,19H,5-6H2,1-2H3,(H,15,18)
InChIKeyDWHPFYCYVAFBHA-UHFFFAOYSA-N
XLogP3.85
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.88
LogP ≤ 53.85
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-propan-2-ylurea?
The IUPAC name of 3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea (CID 15005977) is 3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea.
What is the SMILES notation for 3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea?
The canonical SMILES for 3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea is CC(C)N(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-propan-2-ylurea?
The InChIKey is DWHPFYCYVAFBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S2/c1-8(2)17(19)12(18)15-5-6-20-13-16-10-7-9(14)3-4-11(10)21-13/h3-4,7-8,19H,5-6H2,1-2H3,(H,15,18).
What are the key properties of 3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea?
3-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea has a molecular weight of 345.88 g/mol, XLogP of 3.85, 5 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-propan-2-ylurea is sourced from PubChem (CID 15005977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).