4-(1,3-benzothiazol-2-yl)-5-imino-1-(2-methyl-5-nitrophenyl)-2H-pyrrol-3-ol

C18H14N4O3S — CID 135398770

IUPAC4-(1,3-benzothiazol-2-yl)-5-imino-1-(2-methyl-5-nitrophenyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C18H14N4O3S/c1-10-6-7-11(22(24)25)8-13(10)21-9-14(23)16(17(21)19)18-20-12-4-2-3-5-15(12)26-18/h2-8,19,23H,9H2,1H3/b19-17-
InChIKeyQHAJMRSIBYBCQM-ZPHPHTNESA-N
MW366.40 g/mol
LogP4.28
Rot. Bonds3

About 4-(1,3-benzothiazol-2-yl)-5-imino-1-(2-methyl-5-nitrophenyl)-2H-pyrrol-3-ol

4-(1,3-benzothiazol-2-yl)-5-imino-1-(2-methyl-5-nitrophenyl)-2H-pyrrol-3-ol (PubChem CID 135398770) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-5-imino-1-(2-methyl-5-nitrophenyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-5-imino-1-(2-methyl-5-nitrophenyl)-2H-pyrrol-3-ol
PubChem CID135398770
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Name4-(1,3-benzothiazol-2-yl)-5-imino-1-(2-methyl-5-nitrophenyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C18H14N4O3S/c1-10-6-7-11(22(24)25)8-13(10)21-9-14(23)16(17(21)19)18-20-12-4-2-3-5-15(12)26-18/h2-8,19,23H,9H2,1H3/b19-17-
InChIKeyQHAJMRSIBYBCQM-ZPHPHTNESA-N
XLogP4.28
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylphenyl)-5-imino-2H-pyrrol-3-ol
CID 135417076
4-(1,3-benzothiazol-2-yl)-1-(2-bromophenyl)-5-imino-2H-pyrrol-3-ol
CID 135417073
(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
4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2-methylphenyl)-2H-pyrrol-3-ol
CID 136725732
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
4-(1,3-benzothiazol-2-yl)-1-[4-(dimethylamino)phenyl]-5-imino-2H-pyrrol-3-ol
CID 135773892
ethyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398779
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)-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol
CID 135467326
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)-5-imino-1-(3-propoxyphenyl)-2H-pyrrol-3-ol
CID 136724859

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-5-imino-1-(2-methyl-5-nitrophenyl)-2H-pyrrol-3-ol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-5-imino-1-(2-methyl-5-nitrophenyl)-2H-pyrrol-3-ol (CID 135398770) is 4-(1,3-benzothiazol-2-yl)-5-imino-1-(2-methyl-5-nitrophenyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-5-imino-1-(2-methyl-5-nitrophenyl)-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-5-imino-1-(2-methyl-5-nitrophenyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-5-imino-1-(2-methyl-5-nitrophenyl)-2H-pyrrol-3-ol?
The InChIKey is QHAJMRSIBYBCQM-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H14N4O3S/c1-10-6-7-11(22(24)25)8-13(10)21-9-14(23)16(17(21)19)18-20-12-4-2-3-5-15(12)26-18/h2-8,19,23H,9H2,1H3/b19-17-.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-5-imino-1-(2-methyl-5-nitrophenyl)-2H-pyrrol-3-ol?
4-(1,3-benzothiazol-2-yl)-5-imino-1-(2-methyl-5-nitrophenyl)-2H-pyrrol-3-ol has a molecular weight of 366.40 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-5-imino-1-(2-methyl-5-nitrophenyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135398770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).