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

C17H21BrClN5O2S3 — CID 70624177

IUPAC1-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
SMILESCc1nsc(CSCCNC(=C[N+](=O)[O-])NCCSCc2ncccc2Cl)c1Br
InChIInChI=1S/C17H21BrClN5O2S3/c1-12-17(18)15(29-23-12)11-28-8-6-22-16(9-24(25)26)21-5-7-27-10-14-13(19)3-2-4-20-14/h2-4,9,21-22H,5-8,10-11H2,1H3
InChIKeyVOKIKQJZQKEJJJ-UHFFFAOYSA-N
MW538.95 g/mol
LogP4.68
Rot. Bonds13

About 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

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 (PubChem CID 70624177) has the molecular formula C17H21BrClN5O2S3 and a molecular weight of 538.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID70624177
Molecular FormulaC17H21BrClN5O2S3
Molecular Weight538.95 g/mol
Exact Mass536.97
IUPAC Name1-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
SMILESCc1nsc(CSCCNC(=C[N+](=O)[O-])NCCSCc2ncccc2Cl)c1Br
InChIInChI=1S/C17H21BrClN5O2S3/c1-12-17(18)15(29-23-12)11-28-8-6-22-16(9-24(25)26)21-5-7-27-10-14-13(19)3-2-4-20-14/h2-4,9,21-22H,5-8,10-11H2,1H3
InChIKeyVOKIKQJZQKEJJJ-UHFFFAOYSA-N
XLogP4.68
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.95
LogP ≤ 54.68
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'}

Analyze 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 with MolForge

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

Launch Full Analysis

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-1,2-thiazol-3-yl)methylsulfanyl]ethyl]-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 163662139
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
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
(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
(E)-1-N-butyl-1-N'-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70509724
2-nitro-1-N,1-N'-bis[2-(pyridin-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 21435077
1-methoxy-N-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethenamine
CID 70574613
2-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]pyridin-3-ol
CID 70620345
4-(3-chloro-2-pyridinyl)-N-[(E)-1-methylsulfanyl-2-nitroethenyl]butan-1-amine
CID 21388312

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nsc(CSCCNC(=C[N+](=O)[O-])NCCSCc2ncccc2Cl)c1Br.
What is the InChIKey of 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?
The InChIKey is VOKIKQJZQKEJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrClN5O2S3/c1-12-17(18)15(29-23-12)11-28-8-6-22-16(9-24(25)26)21-5-7-27-10-14-13(19)3-2-4-20-14/h2-4,9,21-22H,5-8,10-11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 538.95 g/mol, XLogP of 4.68, 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-3-methyl-1,2-thiazol-5-yl)methylsulfanyl]ethyl]-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine is sourced from PubChem (CID 70624177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).