(2E)-2-(4-cyclopropylsulfanylphenyl)-N-(6-nitroso-1,3-benzothiazol-3-ium-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

C22H21N4O4S2+ — CID 143392235

IUPAC(2E)-2-(4-cyclopropylsulfanylphenyl)-N-(6-nitroso-1,3-benzothiazol-3-ium-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
SMILESO=Nc1ccc2[nH+]c(NC(=O)/C(=N/O[C@@H]3CCOC3)c3ccc(SC4CC4)cc3)sc2c1
InChIInChI=1S/C22H20N4O4S2/c27-21(24-22-23-18-8-3-14(25-28)11-19(18)32-22)20(26-30-15-9-10-29-12-15)13-1-4-16(5-2-13)31-17-6-7-17/h1-5,8,11,15,17H,6-7,9-10,12H2,(H,23,24,27)/p+1/b26-20+/t15-/m1/s1
InChIKeyVZBIHFFSNTZDQQ-VDTAOSLHSA-O
MW469.57 g/mol
LogP4.52
Rot. Bonds8

About (2E)-2-(4-cyclopropylsulfanylphenyl)-N-(6-nitroso-1,3-benzothiazol-3-ium-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

(2E)-2-(4-cyclopropylsulfanylphenyl)-N-(6-nitroso-1,3-benzothiazol-3-ium-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 143392235) has the molecular formula C22H21N4O4S2+ and a molecular weight of 469.57 g/mol. Its IUPAC name is (2E)-2-(4-cyclopropylsulfanylphenyl)-N-(6-nitroso-1,3-benzothiazol-3-ium-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

Compound Name(2E)-2-(4-cyclopropylsulfanylphenyl)-N-(6-nitroso-1,3-benzothiazol-3-ium-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
PubChem CID143392235
Molecular FormulaC22H21N4O4S2+
Molecular Weight469.57 g/mol
Exact Mass469.10
IUPAC Name(2E)-2-(4-cyclopropylsulfanylphenyl)-N-(6-nitroso-1,3-benzothiazol-3-ium-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
SMILESO=Nc1ccc2[nH+]c(NC(=O)/C(=N/O[C@@H]3CCOC3)c3ccc(SC4CC4)cc3)sc2c1
InChIInChI=1S/C22H20N4O4S2/c27-21(24-22-23-18-8-3-14(25-28)11-19(18)32-22)20(26-30-15-9-10-29-12-15)13-1-4-16(5-2-13)31-17-6-7-17/h1-5,8,11,15,17H,6-7,9-10,12H2,(H,23,24,27)/p+1/b26-20+/t15-/m1/s1
InChIKeyVZBIHFFSNTZDQQ-VDTAOSLHSA-O
XLogP4.52
TPSA103.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (2E)-2-(4-cyclopropylsulfanylphenyl)-N-(6-nitroso-1,3-benzothiazol-3-ium-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The IUPAC name of (2E)-2-(4-cyclopropylsulfanylphenyl)-N-(6-nitroso-1,3-benzothiazol-3-ium-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 143392235) is (2E)-2-(4-cyclopropylsulfanylphenyl)-N-(6-nitroso-1,3-benzothiazol-3-ium-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.
What is the SMILES notation for (2E)-2-(4-cyclopropylsulfanylphenyl)-N-(6-nitroso-1,3-benzothiazol-3-ium-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The canonical SMILES for (2E)-2-(4-cyclopropylsulfanylphenyl)-N-(6-nitroso-1,3-benzothiazol-3-ium-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is O=Nc1ccc2[nH+]c(NC(=O)/C(=N/O[C@@H]3CCOC3)c3ccc(SC4CC4)cc3)sc2c1.
What is the InChIKey of (2E)-2-(4-cyclopropylsulfanylphenyl)-N-(6-nitroso-1,3-benzothiazol-3-ium-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The InChIKey is VZBIHFFSNTZDQQ-VDTAOSLHSA-O. The full InChI is InChI=1S/C22H20N4O4S2/c27-21(24-22-23-18-8-3-14(25-28)11-19(18)32-22)20(26-30-15-9-10-29-12-15)13-1-4-16(5-2-13)31-17-6-7-17/h1-5,8,11,15,17H,6-7,9-10,12H2,(H,23,24,27)/p+1/b26-20+/t15-/m1/s1.
What are the key properties of (2E)-2-(4-cyclopropylsulfanylphenyl)-N-(6-nitroso-1,3-benzothiazol-3-ium-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
(2E)-2-(4-cyclopropylsulfanylphenyl)-N-(6-nitroso-1,3-benzothiazol-3-ium-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 469.57 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(4-cyclopropylsulfanylphenyl)-N-(6-nitroso-1,3-benzothiazol-3-ium-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 143392235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).