1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea

C11H12N4O4S — CID 58681279

IUPAC1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
SMILESC[C@@H](O)CNC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C11H12N4O4S/c1-6(16)5-12-10(17)14-11-13-8-3-2-7(15(18)19)4-9(8)20-11/h2-4,6,16H,5H2,1H3,(H2,12,13,14,17)/t6-/m1/s1
InChIKeyIAINCLVLDJKNDB-ZCFIWIBFSA-N
MW296.31 g/mol
LogP1.71
Rot. Bonds4

About 1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea

1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea (PubChem CID 58681279) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
PubChem CID58681279
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
SMILESC[C@@H](O)CNC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C11H12N4O4S/c1-6(16)5-12-10(17)14-11-13-8-3-2-7(15(18)19)4-9(8)20-11/h2-4,6,16H,5H2,1H3,(H2,12,13,14,17)/t6-/m1/s1
InChIKeyIAINCLVLDJKNDB-ZCFIWIBFSA-N
XLogP1.71
TPSA117.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549201
1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549200
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
(2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 940073
diethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]butyl]azanium;hydrochloride
CID 159182840
1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549225
1-[(2S)-1-hydroxypropan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
CID 58681271
1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 58681280
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 107908064
2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 19171353

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea (CID 58681279) is 1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea is C[C@@H](O)CNC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea?
The InChIKey is IAINCLVLDJKNDB-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-6(16)5-12-10(17)14-11-13-8-3-2-7(15(18)19)4-9(8)20-11/h2-4,6,16H,5H2,1H3,(H2,12,13,14,17)/t6-/m1/s1.
What are the key properties of 1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea?
1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea has a molecular weight of 296.31 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 58681279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).