(Z)-1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine

C15H22N6O2S3 — CID 20550146

IUPAC(Z)-1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
SMILESCc1[nH]cnc1CSCCN/C(=C/[N+](=O)[O-])NCCSCc1nccs1
InChIInChI=1S/C15H22N6O2S3/c1-12-13(20-11-19-12)9-24-5-2-16-14(8-21(22)23)17-3-6-25-10-15-18-4-7-26-15/h4,7-8,11,16-17H,2-3,5-6,9-10H2,1H3,(H,19,20)/b14-8-
InChIKeyYXGKKTZNPQTLOW-ZSOIEALJSA-N
MW414.58 g/mol
LogP2.60
Rot. Bonds13

About (Z)-1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine

(Z)-1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine (PubChem CID 20550146) has the molecular formula C15H22N6O2S3 and a molecular weight of 414.58 g/mol. Its IUPAC name is (Z)-1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine.

Molecular Properties

Compound Name(Z)-1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
PubChem CID20550146
Molecular FormulaC15H22N6O2S3
Molecular Weight414.58 g/mol
Exact Mass414.10
IUPAC Name(Z)-1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
SMILESCc1[nH]cnc1CSCCN/C(=C/[N+](=O)[O-])NCCSCc1nccs1
InChIInChI=1S/C15H22N6O2S3/c1-12-13(20-11-19-12)9-24-5-2-16-14(8-21(22)23)17-3-6-25-10-15-18-4-7-26-15/h4,7-8,11,16-17H,2-3,5-6,9-10H2,1H3,(H,19,20)/b14-8-
InChIKeyYXGKKTZNPQTLOW-ZSOIEALJSA-N
XLogP2.60
TPSA108.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine?
The IUPAC name of (Z)-1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine (CID 20550146) is (Z)-1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine.
What is the SMILES notation for (Z)-1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine?
The canonical SMILES for (Z)-1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine is Cc1[nH]cnc1CSCCN/C(=C/[N+](=O)[O-])NCCSCc1nccs1.
What is the InChIKey of (Z)-1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine?
The InChIKey is YXGKKTZNPQTLOW-ZSOIEALJSA-N. The full InChI is InChI=1S/C15H22N6O2S3/c1-12-13(20-11-19-12)9-24-5-2-16-14(8-21(22)23)17-3-6-25-10-15-18-4-7-26-15/h4,7-8,11,16-17H,2-3,5-6,9-10H2,1H3,(H,19,20)/b14-8-.
What are the key properties of (Z)-1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine?
(Z)-1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine has a molecular weight of 414.58 g/mol, XLogP of 2.60, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine is sourced from PubChem (CID 20550146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).