4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide

C22H20N4O4S2 — CID 136766250

IUPAC4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1c1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H20N4O4S2/c23-20-19(22-25-16-3-1-2-4-18(16)31-22)17(27)11-26(20)15-7-5-13(6-8-15)21(28)24-14-9-10-32(29,30)12-14/h1-8,14,23,27H,9-12H2,(H,24,28)/b23-20-/t14-/m0/s1
InChIKeyZGZDFKWMIBDZSZ-KPRDTPMASA-N
MW468.56 g/mol
LogP2.98
Rot. Bonds4

About 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide

4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide (PubChem CID 136766250) has the molecular formula C22H20N4O4S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
PubChem CID136766250
Molecular FormulaC22H20N4O4S2
Molecular Weight468.56 g/mol
Exact Mass468.09
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1c1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H20N4O4S2/c23-20-19(22-25-16-3-1-2-4-18(16)31-22)17(27)11-26(20)15-7-5-13(6-8-15)21(28)24-14-9-10-32(29,30)12-14/h1-8,14,23,27H,9-12H2,(H,24,28)/b23-20-/t14-/m0/s1
InChIKeyZGZDFKWMIBDZSZ-KPRDTPMASA-N
XLogP2.98
TPSA123.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398782
4-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)-5-imino-2H-pyrrol-3-ol
CID 135398760
4-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135444819
methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398778
4-(1,3-benzothiazol-2-yl)-1-[4-(dimethylamino)phenyl]-5-imino-2H-pyrrol-3-ol
CID 135773892
4-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylphenyl)-5-imino-2H-pyrrol-3-ol
CID 135417076
ethyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398779
4-(1,3-benzothiazol-2-yl)-1-(2-bromophenyl)-5-imino-2H-pyrrol-3-ol
CID 135417073
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135455802
4-(1,3-benzothiazol-2-yl)-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol
CID 135467326
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135431217
[2-(diethylamino)-2-oxoethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135505259

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide (CID 136766250) is 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide is [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1c1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide?
The InChIKey is ZGZDFKWMIBDZSZ-KPRDTPMASA-N. The full InChI is InChI=1S/C22H20N4O4S2/c23-20-19(22-25-16-3-1-2-4-18(16)31-22)17(27)11-26(20)15-7-5-13(6-8-15)21(28)24-14-9-10-32(29,30)12-14/h1-8,14,23,27H,9-12H2,(H,24,28)/b23-20-/t14-/m0/s1.
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide?
4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide has a molecular weight of 468.56 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide is sourced from PubChem (CID 136766250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).