methyl 2-(1,3-benzothiazol-2-ylamino)-4-nitrososulfanylbutanoate

C12H13N3O3S2 — CID 75047660

IUPACmethyl 2-(1,3-benzothiazol-2-ylamino)-4-nitrososulfanylbutanoate
SMILESCOC(=O)C(CCSN=O)Nc1nc2ccccc2s1
InChIInChI=1S/C12H13N3O3S2/c1-18-11(16)9(6-7-19-15-17)14-12-13-8-4-2-3-5-10(8)20-12/h2-5,9H,6-7H2,1H3,(H,13,14)
InChIKeyWLNMOHYMLTYZSW-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.05
Rot. Bonds7

About methyl 2-(1,3-benzothiazol-2-ylamino)-4-nitrososulfanylbutanoate

methyl 2-(1,3-benzothiazol-2-ylamino)-4-nitrososulfanylbutanoate (PubChem CID 75047660) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is methyl 2-(1,3-benzothiazol-2-ylamino)-4-nitrososulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzothiazol-2-ylamino)-4-nitrososulfanylbutanoate
PubChem CID75047660
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC Namemethyl 2-(1,3-benzothiazol-2-ylamino)-4-nitrososulfanylbutanoate
SMILESCOC(=O)C(CCSN=O)Nc1nc2ccccc2s1
InChIInChI=1S/C12H13N3O3S2/c1-18-11(16)9(6-7-19-15-17)14-12-13-8-4-2-3-5-10(8)20-12/h2-5,9H,6-7H2,1H3,(H,13,14)
InChIKeyWLNMOHYMLTYZSW-UHFFFAOYSA-N
XLogP3.05
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-acetylsulfanyl-2-(1,3-benzothiazol-2-ylamino)butanoate
CID 75047557
2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic acid
CID 651739
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
2-(1,3-benzothiazol-2-ylamino)-5-methoxypentanoic acid
CID 81078689
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate
CID 63033579
(2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride
CID 86747677
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
(2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide
CID 104906860
methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate
CID 58470418
2-amino-N-(1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 81081342
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-4-methylpentanoate
CID 63231298

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzothiazol-2-ylamino)-4-nitrososulfanylbutanoate?
The IUPAC name of methyl 2-(1,3-benzothiazol-2-ylamino)-4-nitrososulfanylbutanoate (CID 75047660) is methyl 2-(1,3-benzothiazol-2-ylamino)-4-nitrososulfanylbutanoate.
What is the SMILES notation for methyl 2-(1,3-benzothiazol-2-ylamino)-4-nitrososulfanylbutanoate?
The canonical SMILES for methyl 2-(1,3-benzothiazol-2-ylamino)-4-nitrososulfanylbutanoate is COC(=O)C(CCSN=O)Nc1nc2ccccc2s1.
What is the InChIKey of methyl 2-(1,3-benzothiazol-2-ylamino)-4-nitrososulfanylbutanoate?
The InChIKey is WLNMOHYMLTYZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c1-18-11(16)9(6-7-19-15-17)14-12-13-8-4-2-3-5-10(8)20-12/h2-5,9H,6-7H2,1H3,(H,13,14).
What are the key properties of methyl 2-(1,3-benzothiazol-2-ylamino)-4-nitrososulfanylbutanoate?
methyl 2-(1,3-benzothiazol-2-ylamino)-4-nitrososulfanylbutanoate has a molecular weight of 311.39 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzothiazol-2-ylamino)-4-nitrososulfanylbutanoate is sourced from PubChem (CID 75047660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).