1-N'-[2-[(4-bromo-1,2-thiazol-3-yl)methylsulfanyl]ethyl]-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine

C16H19BrClN5O2S3 — CID 163662139

IUPAC1-N'-[2-[(4-bromo-1,2-thiazol-3-yl)methylsulfanyl]ethyl]-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
SMILESO=[N+]([O-])C=C(NCCSCc1ncccc1Cl)NCCSCc1nscc1Br
InChIInChI=1S/C16H19BrClN5O2S3/c17-12-9-28-22-14(12)10-26-6-4-20-16(8-23(24)25)21-5-7-27-11-15-13(18)2-1-3-19-15/h1-3,8-9,20-21H,4-7,10-11H2
InChIKeyIVHPMUXYBICPGN-UHFFFAOYSA-N
MW524.92 g/mol
LogP4.38
Rot. Bonds13

About 1-N'-[2-[(4-bromo-1,2-thiazol-3-yl)methylsulfanyl]ethyl]-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine

1-N'-[2-[(4-bromo-1,2-thiazol-3-yl)methylsulfanyl]ethyl]-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine (PubChem CID 163662139) has the molecular formula C16H19BrClN5O2S3 and a molecular weight of 524.92 g/mol. Its IUPAC name is 1-N'-[2-[(4-bromo-1,2-thiazol-3-yl)methylsulfanyl]ethyl]-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[2-[(4-bromo-1,2-thiazol-3-yl)methylsulfanyl]ethyl]-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
PubChem CID163662139
Molecular FormulaC16H19BrClN5O2S3
Molecular Weight524.92 g/mol
Exact Mass522.96
IUPAC Name1-N'-[2-[(4-bromo-1,2-thiazol-3-yl)methylsulfanyl]ethyl]-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
SMILESO=[N+]([O-])C=C(NCCSCc1ncccc1Cl)NCCSCc1nscc1Br
InChIInChI=1S/C16H19BrClN5O2S3/c17-12-9-28-22-14(12)10-26-6-4-20-16(8-23(24)25)21-5-7-27-11-15-13(18)2-1-3-19-15/h1-3,8-9,20-21H,4-7,10-11H2
InChIKeyIVHPMUXYBICPGN-UHFFFAOYSA-N
XLogP4.38
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.92
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

1-N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-1-N-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70624025
1-N'-[2-[(4-bromo-3-methyl-1,2-thiazol-5-yl)methylsulfanyl]ethyl]-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70624177
1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitro-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine
CID 70508656
1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3,4-thiadiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 70623595
1-N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70623823
(Z)-1-N'-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 21435082
1-N-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylsulfanyl]ethyl]-1-N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70624234
2-nitro-1-N,1-N'-bis[2-(pyridin-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 21435077
(E)-1-N-butyl-1-N'-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70509724
2-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]pyridin-3-ol
CID 70620345
1-methoxy-N-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethenamine
CID 70574613
(Z)-2-(benzenesulfonyl)-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 70623819

Frequently Asked Questions

What is the IUPAC name of 1-N'-[2-[(4-bromo-1,2-thiazol-3-yl)methylsulfanyl]ethyl]-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
The IUPAC name of 1-N'-[2-[(4-bromo-1,2-thiazol-3-yl)methylsulfanyl]ethyl]-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine (CID 163662139) is 1-N'-[2-[(4-bromo-1,2-thiazol-3-yl)methylsulfanyl]ethyl]-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine.
What is the SMILES notation for 1-N'-[2-[(4-bromo-1,2-thiazol-3-yl)methylsulfanyl]ethyl]-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
The canonical SMILES for 1-N'-[2-[(4-bromo-1,2-thiazol-3-yl)methylsulfanyl]ethyl]-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine is O=[N+]([O-])C=C(NCCSCc1ncccc1Cl)NCCSCc1nscc1Br.
What is the InChIKey of 1-N'-[2-[(4-bromo-1,2-thiazol-3-yl)methylsulfanyl]ethyl]-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
The InChIKey is IVHPMUXYBICPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClN5O2S3/c17-12-9-28-22-14(12)10-26-6-4-20-16(8-23(24)25)21-5-7-27-11-15-13(18)2-1-3-19-15/h1-3,8-9,20-21H,4-7,10-11H2.
What are the key properties of 1-N'-[2-[(4-bromo-1,2-thiazol-3-yl)methylsulfanyl]ethyl]-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
1-N'-[2-[(4-bromo-1,2-thiazol-3-yl)methylsulfanyl]ethyl]-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine has a molecular weight of 524.92 g/mol, XLogP of 4.38, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[2-[(4-bromo-1,2-thiazol-3-yl)methylsulfanyl]ethyl]-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine is sourced from PubChem (CID 163662139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).