[5-[2-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol

C10H15N5O4S2 — CID 135849629

IUPAC[5-[2-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol
SMILESCOC1=NS(=O)(=O)N/C1=N/CCSCc1[nH]cnc1CO
InChIInChI=1S/C10H15N5O4S2/c1-19-10-9(14-21(17,18)15-10)11-2-3-20-5-8-7(4-16)12-6-13-8/h6,16H,2-5H2,1H3,(H,11,14)(H,12,13)
InChIKeyLFNRASVHZBQHII-UHFFFAOYSA-N
MW333.40 g/mol
LogP-0.57
Rot. Bonds6

About [5-[2-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol

[5-[2-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol (PubChem CID 135849629) has the molecular formula C10H15N5O4S2 and a molecular weight of 333.40 g/mol. Its IUPAC name is [5-[2-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol.

Molecular Properties

Compound Name[5-[2-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol
PubChem CID135849629
Molecular FormulaC10H15N5O4S2
Molecular Weight333.40 g/mol
Exact Mass333.06
IUPAC Name[5-[2-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol
SMILESCOC1=NS(=O)(=O)N/C1=N/CCSCc1[nH]cnc1CO
InChIInChI=1S/C10H15N5O4S2/c1-19-10-9(14-21(17,18)15-10)11-2-3-20-5-8-7(4-16)12-6-13-8/h6,16H,2-5H2,1H3,(H,11,14)(H,12,13)
InChIKeyLFNRASVHZBQHII-UHFFFAOYSA-N
XLogP-0.57
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-[2-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-4-methylfuran-2-yl]-N,N-dimethylmethanamine
CID 135849639
2-[2-[(4-ethyl-1H-imidazol-5-yl)methylsulfanyl]ethyl]guanidine;sulfuric acid
CID 70506379
[5-[2-[[4-amino-5-[(4-methoxyphenyl)methyl]pyran-2-ylidene]amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol
CID 160967530
2-[[4-(2-aminoethylsulfanylmethyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine
CID 12923400
4-N-methyl-3-N-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
CID 135849632
2-[2-[[4-(hydroxymethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 12951561
4-[2-[[3-(2-aminopropan-2-yl)phenyl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine
CID 135849653
2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanol
CID 12797273
3-N-[2-[(1,5-dimethylimidazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
CID 135702422
N-(2-methylbut-3-yn-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethanimidamide
CID 54492117
[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid
CID 20507755
2-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727966

Frequently Asked Questions

What is the IUPAC name of [5-[2-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol?
The IUPAC name of [5-[2-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol (CID 135849629) is [5-[2-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol.
What is the SMILES notation for [5-[2-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol?
The canonical SMILES for [5-[2-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol is COC1=NS(=O)(=O)N/C1=N/CCSCc1[nH]cnc1CO.
What is the InChIKey of [5-[2-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol?
The InChIKey is LFNRASVHZBQHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O4S2/c1-19-10-9(14-21(17,18)15-10)11-2-3-20-5-8-7(4-16)12-6-13-8/h6,16H,2-5H2,1H3,(H,11,14)(H,12,13).
What are the key properties of [5-[2-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol?
[5-[2-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol has a molecular weight of 333.40 g/mol, XLogP of -0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol is sourced from PubChem (CID 135849629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).