(3Z)-3-[[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]imino]-5-nitro-1H-indol-2-one

C19H12N6O4S — CID 135677372

IUPAC(3Z)-3-[[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]imino]-5-nitro-1H-indol-2-one
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H12N6O4S/c20-17-15(19-22-12-3-1-2-4-14(12)30-19)13(26)8-24(17)23-16-10-7-9(25(28)29)5-6-11(10)21-18(16)27/h1-7,20,26H,8H2,(H,21,23,27)/b20-17-
InChIKeyLJPUOIGZGOJXNN-JZJYNLBNSA-N
MW420.41 g/mol
LogP3.12
Rot. Bonds3

About (3Z)-3-[[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]imino]-5-nitro-1H-indol-2-one

(3Z)-3-[[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]imino]-5-nitro-1H-indol-2-one (PubChem CID 135677372) has the molecular formula C19H12N6O4S and a molecular weight of 420.41 g/mol. Its IUPAC name is (3Z)-3-[[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]imino]-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]imino]-5-nitro-1H-indol-2-one
PubChem CID135677372
Molecular FormulaC19H12N6O4S
Molecular Weight420.41 g/mol
Exact Mass420.06
IUPAC Name(3Z)-3-[[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]imino]-5-nitro-1H-indol-2-one
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H12N6O4S/c20-17-15(19-22-12-3-1-2-4-14(12)30-19)13(26)8-24(17)23-16-10-7-9(25(28)29)5-6-11(10)21-18(16)27/h1-7,20,26H,8H2,(H,21,23,27)/b20-17-
InChIKeyLJPUOIGZGOJXNN-JZJYNLBNSA-N
XLogP3.12
TPSA144.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3Z)-3-[[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]imino]-5-nitro-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-benzothiazol-2-yl)-5-imino-1-(2-methyl-5-nitrophenyl)-2H-pyrrol-3-ol
CID 135398770
4-(1,3-benzothiazol-2-yl)-1-[(E)-(3-hydroxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol
CID 135653480
4-(1,3-benzothiazol-2-yl)-1-[[4-(dimethylamino)phenyl]methylideneamino]-5-imino-2H-pyrrol-3-ol
CID 135420576
4-(1,3-benzothiazol-2-yl)-1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol
CID 136746357
4-(1,3-benzothiazol-2-yl)-1-(2-bromophenyl)-5-imino-2H-pyrrol-3-ol
CID 135417073
4-(1,3-benzothiazol-2-yl)-5-imino-1-prop-2-enyl-2H-pyrrol-3-ol
CID 135398800
4-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135444819
4-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)-5-imino-2H-pyrrol-3-ol
CID 135398760
3-indazol-1-ylimino-5-nitro-1H-indol-2-one;hydrochloride
CID 154774436
4-(1,3-benzothiazol-2-yl)-1-[(4-chlorophenyl)methyl]-5-imino-2H-pyrrol-3-ol
CID 135398796
4-(1,3-benzothiazol-2-yl)-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol
CID 135467326
4-(1,3-benzothiazol-2-yl)-1-[4-(dimethylamino)phenyl]-5-imino-2H-pyrrol-3-ol
CID 135773892

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]imino]-5-nitro-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]imino]-5-nitro-1H-indol-2-one (CID 135677372) is (3Z)-3-[[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]imino]-5-nitro-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]imino]-5-nitro-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]imino]-5-nitro-1H-indol-2-one is [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (3Z)-3-[[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]imino]-5-nitro-1H-indol-2-one?
The InChIKey is LJPUOIGZGOJXNN-JZJYNLBNSA-N. The full InChI is InChI=1S/C19H12N6O4S/c20-17-15(19-22-12-3-1-2-4-14(12)30-19)13(26)8-24(17)23-16-10-7-9(25(28)29)5-6-11(10)21-18(16)27/h1-7,20,26H,8H2,(H,21,23,27)/b20-17-.
What are the key properties of (3Z)-3-[[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]imino]-5-nitro-1H-indol-2-one?
(3Z)-3-[[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]imino]-5-nitro-1H-indol-2-one has a molecular weight of 420.41 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]imino]-5-nitro-1H-indol-2-one is sourced from PubChem (CID 135677372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).