1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenol

C11H18N4O3S2 — CID 129318443

IUPAC1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenol
SMILESCN(C)Cc1nc(CSCCNC(O)=C[N+](=O)[O-])cs1
InChIInChI=1S/C11H18N4O3S2/c1-14(2)6-11-13-9(8-20-11)7-19-4-3-12-10(16)5-15(17)18/h5,8,12,16H,3-4,6-7H2,1-2H3
InChIKeyPQSQUQWUFSFNJP-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.66
Rot. Bonds9

About 1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenol

1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenol (PubChem CID 129318443) has the molecular formula C11H18N4O3S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenol.

Molecular Properties

Compound Name1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenol
PubChem CID129318443
Molecular FormulaC11H18N4O3S2
Molecular Weight318.42 g/mol
Exact Mass318.08
IUPAC Name1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenol
SMILESCN(C)Cc1nc(CSCCNC(O)=C[N+](=O)[O-])cs1
InChIInChI=1S/C11H18N4O3S2/c1-14(2)6-11-13-9(8-20-11)7-19-4-3-12-10(16)5-15(17)18/h5,8,12,16H,3-4,6-7H2,1-2H3
InChIKeyPQSQUQWUFSFNJP-UHFFFAOYSA-N
XLogP1.66
TPSA91.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}

Analyze 1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenol 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

(E)-1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;sulfane
CID 173155448
1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-(2-methoxyethyl)-2-nitroethene-1,1-diamine
CID 70482832
1-N'-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70363301
1-N'-cyclopropyl-1-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70363512
2-[[1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-phenylethanol
CID 70357019
(Z)-1-N-[2-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
CID 88721361
N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
CID 57309109
1-N-[3-[[2-(aminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N'-(1-methoxyethyl)-2-nitroethene-1,1-diamine
CID 70485102
1-N-methyl-2-nitro-1-N'-[2-[[2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]ethene-1,1-diamine
CID 139789732
(E)-1-N-methyl-1-N'-[2-[[2-(methylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine;hydrochloride
CID 173321756
4-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-one
CID 56981196
N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-4-(1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 172890246

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenol?
The IUPAC name of 1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenol (CID 129318443) is 1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenol.
What is the SMILES notation for 1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenol?
The canonical SMILES for 1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenol is CN(C)Cc1nc(CSCCNC(O)=C[N+](=O)[O-])cs1.
What is the InChIKey of 1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenol?
The InChIKey is PQSQUQWUFSFNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S2/c1-14(2)6-11-13-9(8-20-11)7-19-4-3-12-10(16)5-15(17)18/h5,8,12,16H,3-4,6-7H2,1-2H3.
What are the key properties of 1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenol?
1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenol has a molecular weight of 318.42 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenol is sourced from PubChem (CID 129318443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).