5-[(3-chloro-2-hydroxypropyl)amino]-1,1-dioxo-1,2-benzothiazol-3-one

C10H11ClN2O4S — CID 168640321

IUPAC5-[(3-chloro-2-hydroxypropyl)amino]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2ccc(NCC(O)CCl)cc21
InChIInChI=1S/C10H11ClN2O4S/c11-4-7(14)5-12-6-1-2-9-8(3-6)10(15)13-18(9,16)17/h1-3,7,12,14H,4-5H2,(H,13,15)
InChIKeyYMODDZGDIYFOPO-UHFFFAOYSA-N
MW290.73 g/mol
LogP0.13
Rot. Bonds4

About 5-[(3-chloro-2-hydroxypropyl)amino]-1,1-dioxo-1,2-benzothiazol-3-one

5-[(3-chloro-2-hydroxypropyl)amino]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 168640321) has the molecular formula C10H11ClN2O4S and a molecular weight of 290.73 g/mol. Its IUPAC name is 5-[(3-chloro-2-hydroxypropyl)amino]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-[(3-chloro-2-hydroxypropyl)amino]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID168640321
Molecular FormulaC10H11ClN2O4S
Molecular Weight290.73 g/mol
Exact Mass290.01
IUPAC Name5-[(3-chloro-2-hydroxypropyl)amino]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2ccc(NCC(O)CCl)cc21
InChIInChI=1S/C10H11ClN2O4S/c11-4-7(14)5-12-6-1-2-9-8(3-6)10(15)13-18(9,16)17/h1-3,7,12,14H,4-5H2,(H,13,15)
InChIKeyYMODDZGDIYFOPO-UHFFFAOYSA-N
XLogP0.13
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-chloro-3-(4-fluoroanilino)propan-2-ol
CID 141225780
6-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-2,3-dihydroisoindol-1-one
CID 168640025
6-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-1H-quinolin-4-one
CID 168640525
6-[(3-chloro-2-hydroxypropyl)amino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one
CID 168640091
1-(4-bromo-3-fluoroanilino)-3-chloropropan-2-ol
CID 118665853
1-anilino-3-chloropropan-2-ol
CID 3640254
1-chloro-3-(3-iodoanilino)propan-2-ol
CID 168641034
1-chloro-3-(3-methylsulfanylanilino)propan-2-ol
CID 168600816
1-chloro-3-[(2,3-dimethyl-1H-indol-5-yl)amino]propan-2-ol
CID 168638013
2-[[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]methyl]isoindole-1,3-dione
CID 168638063
1-chloro-3-[4-(4-phenylphenyl)anilino]propan-2-ol
CID 168636829
2,6-dibromo-4-[(3-chloro-2-hydroxypropyl)amino]phenol
CID 168636765

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-hydroxypropyl)amino]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 5-[(3-chloro-2-hydroxypropyl)amino]-1,1-dioxo-1,2-benzothiazol-3-one (CID 168640321) is 5-[(3-chloro-2-hydroxypropyl)amino]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-[(3-chloro-2-hydroxypropyl)amino]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 5-[(3-chloro-2-hydroxypropyl)amino]-1,1-dioxo-1,2-benzothiazol-3-one is O=C1NS(=O)(=O)c2ccc(NCC(O)CCl)cc21.
What is the InChIKey of 5-[(3-chloro-2-hydroxypropyl)amino]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is YMODDZGDIYFOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4S/c11-4-7(14)5-12-6-1-2-9-8(3-6)10(15)13-18(9,16)17/h1-3,7,12,14H,4-5H2,(H,13,15).
What are the key properties of 5-[(3-chloro-2-hydroxypropyl)amino]-1,1-dioxo-1,2-benzothiazol-3-one?
5-[(3-chloro-2-hydroxypropyl)amino]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 290.73 g/mol, XLogP of 0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-hydroxypropyl)amino]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 168640321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).