N-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine;N-[[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine

C33H23N9O2S4 — CID 158108287

IUPACN-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine;N-[[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine
SMILESCc1cnc(Sc2cc(C=NO)nc3c2ccc2cccnc23)s1.Cc1nnc(Sc2cc(C=NO)nc3c2ccc2cccnc23)s1
InChIInChI=1S/C17H12N4OS2.C16H11N5OS2/c1-10-8-19-17(23-10)24-14-7-12(9-20-22)21-16-13(14)5-4-11-3-2-6-18-15(11)16;1-9-20-21-16(23-9)24-13-7-11(8-18-22)19-15-12(13)5-4-10-3-2-6-17-14(10)15/h2-9,22H,1H3;2-8,22H,1H3
InChIKeyFQCJRDYTMZZRIK-UHFFFAOYSA-N
MW705.88 g/mol
LogP8.41
Rot. Bonds6

About N-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine;N-[[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine

N-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine;N-[[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine (PubChem CID 158108287) has the molecular formula C33H23N9O2S4 and a molecular weight of 705.88 g/mol. Its IUPAC name is N-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine;N-[[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine;N-[[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine
PubChem CID158108287
Molecular FormulaC33H23N9O2S4
Molecular Weight705.88 g/mol
Exact Mass705.09
IUPAC NameN-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine;N-[[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine
SMILESCc1cnc(Sc2cc(C=NO)nc3c2ccc2cccnc23)s1.Cc1nnc(Sc2cc(C=NO)nc3c2ccc2cccnc23)s1
InChIInChI=1S/C17H12N4OS2.C16H11N5OS2/c1-10-8-19-17(23-10)24-14-7-12(9-20-22)21-16-13(14)5-4-11-3-2-6-18-15(11)16;1-9-20-21-16(23-9)24-13-7-11(8-18-22)19-15-12(13)5-4-10-3-2-6-17-14(10)15/h2-9,22H,1H3;2-8,22H,1H3
InChIKeyFQCJRDYTMZZRIK-UHFFFAOYSA-N
XLogP8.41
TPSA155.41 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.88
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine;N-[[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine;N-[[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine?
The IUPAC name of N-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine;N-[[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine (CID 158108287) is N-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine;N-[[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine;N-[[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine?
The canonical SMILES for N-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine;N-[[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine is Cc1cnc(Sc2cc(C=NO)nc3c2ccc2cccnc23)s1.Cc1nnc(Sc2cc(C=NO)nc3c2ccc2cccnc23)s1.
What is the InChIKey of N-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine;N-[[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine?
The InChIKey is FQCJRDYTMZZRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4OS2.C16H11N5OS2/c1-10-8-19-17(23-10)24-14-7-12(9-20-22)21-16-13(14)5-4-11-3-2-6-18-15(11)16;1-9-20-21-16(23-9)24-13-7-11(8-18-22)19-15-12(13)5-4-10-3-2-6-17-14(10)15/h2-9,22H,1H3;2-8,22H,1H3.
What are the key properties of N-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine;N-[[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine?
N-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine;N-[[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine has a molecular weight of 705.88 g/mol, XLogP of 8.41, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine;N-[[4-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]-1,10-phenanthrolin-2-yl]methylidene]hydroxylamine is sourced from PubChem (CID 158108287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).