3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]diazenyl]-5-nitro-1H-indol-2-ol

C18H13N5O4S — CID 176514028

IUPAC3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]diazenyl]-5-nitro-1H-indol-2-ol
SMILESCOc1ccc(-c2csc(/N=N/c3c(O)[nH]c4ccc([N+](=O)[O-])cc34)n2)cc1
InChIInChI=1S/C18H13N5O4S/c1-27-12-5-2-10(3-6-12)15-9-28-18(20-15)22-21-16-13-8-11(23(25)26)4-7-14(13)19-17(16)24/h2-9,19,24H,1H3/b22-21+
InChIKeyZEVCIEMGUULFMH-QURGRASLSA-N
MW395.40 g/mol
LogP5.33
Rot. Bonds5

About 3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]diazenyl]-5-nitro-1H-indol-2-ol

3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]diazenyl]-5-nitro-1H-indol-2-ol (PubChem CID 176514028) has the molecular formula C18H13N5O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is 3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]diazenyl]-5-nitro-1H-indol-2-ol.

Molecular Properties

Compound Name3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]diazenyl]-5-nitro-1H-indol-2-ol
PubChem CID176514028
Molecular FormulaC18H13N5O4S
Molecular Weight395.40 g/mol
Exact Mass395.07
IUPAC Name3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]diazenyl]-5-nitro-1H-indol-2-ol
SMILESCOc1ccc(-c2csc(/N=N/c3c(O)[nH]c4ccc([N+](=O)[O-])cc34)n2)cc1
InChIInChI=1S/C18H13N5O4S/c1-27-12-5-2-10(3-6-12)15-9-28-18(20-15)22-21-16-13-8-11(23(25)26)4-7-14(13)19-17(16)24/h2-9,19,24H,1H3/b22-21+
InChIKeyZEVCIEMGUULFMH-QURGRASLSA-N
XLogP5.33
TPSA126.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.40
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

5-nitro-3-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]diazenyl]-1H-indol-2-ol
CID 176513821
3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]diazenyl]-5-nitro-1H-indol-2-ol
CID 176513919
3-[(4-phenyl-1,3-thiazol-2-yl)diazenyl]-5-propan-2-yl-1H-indol-2-ol
CID 135571903
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
CID 4658670
3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]diazenyl]-1H-indol-2-ol bromide
CID 135794067
1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(3-methoxyphenyl)thiourea
CID 135763300
1-N,4-N-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzene-1,4-dicarboxamide
CID 135486408
3-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione
CID 135448106
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(3-nitrophenyl)diazenyl]-1H-pyrazol-3-one
CID 3677056
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]pyridine-2-carboxamide
CID 3101810
N,N'-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]octanediamide
CID 135544236
(2S)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-phenoxypropanamide
CID 135677932

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]diazenyl]-5-nitro-1H-indol-2-ol?
The IUPAC name of 3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]diazenyl]-5-nitro-1H-indol-2-ol (CID 176514028) is 3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]diazenyl]-5-nitro-1H-indol-2-ol.
What is the SMILES notation for 3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]diazenyl]-5-nitro-1H-indol-2-ol?
The canonical SMILES for 3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]diazenyl]-5-nitro-1H-indol-2-ol is COc1ccc(-c2csc(/N=N/c3c(O)[nH]c4ccc([N+](=O)[O-])cc34)n2)cc1.
What is the InChIKey of 3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]diazenyl]-5-nitro-1H-indol-2-ol?
The InChIKey is ZEVCIEMGUULFMH-QURGRASLSA-N. The full InChI is InChI=1S/C18H13N5O4S/c1-27-12-5-2-10(3-6-12)15-9-28-18(20-15)22-21-16-13-8-11(23(25)26)4-7-14(13)19-17(16)24/h2-9,19,24H,1H3/b22-21+.
What are the key properties of 3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]diazenyl]-5-nitro-1H-indol-2-ol?
3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]diazenyl]-5-nitro-1H-indol-2-ol has a molecular weight of 395.40 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]diazenyl]-5-nitro-1H-indol-2-ol is sourced from PubChem (CID 176514028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).