methyl 4-[[5-(acetylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate

C14H14N4O3S3 — CID 2412832

IUPACmethyl 4-[[5-(acetylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(NC(=S)NC(C)=O)s2)cc1
InChIInChI=1S/C14H14N4O3S3/c1-8(19)15-12(22)16-13-17-18-14(24-13)23-7-9-3-5-10(6-4-9)11(20)21-2/h3-6H,7H2,1-2H3,(H2,15,16,17,19,22)
InChIKeySXZKRHZDKQKLCS-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.45
Rot. Bonds5

About methyl 4-[[5-(acetylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate

methyl 4-[[5-(acetylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 2412832) has the molecular formula C14H14N4O3S3 and a molecular weight of 382.49 g/mol. Its IUPAC name is methyl 4-[[5-(acetylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(acetylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
PubChem CID2412832
Molecular FormulaC14H14N4O3S3
Molecular Weight382.49 g/mol
Exact Mass382.02
IUPAC Namemethyl 4-[[5-(acetylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(NC(=S)NC(C)=O)s2)cc1
InChIInChI=1S/C14H14N4O3S3/c1-8(19)15-12(22)16-13-17-18-14(24-13)23-7-9-3-5-10(6-4-9)11(20)21-2/h3-6H,7H2,1-2H3,(H2,15,16,17,19,22)
InChIKeySXZKRHZDKQKLCS-UHFFFAOYSA-N
XLogP2.45
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[5-(acetylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

methyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812449
methyl 4-[[5-(cyclohexanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4989089
methyl 4-[[5-[(5-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812447
methyl 4-[[5-[(3,4-dimethylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 7944071
methyl 4-[[5-[(3-methylthiophene-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 7944051
methyl 4-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 29270664
methyl 4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2617454
methyl 4-[[5-[[(2S)-oxolane-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2120394
methyl 4-[[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4810929
methyl 4-[[5-(3-thiophen-2-ylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812454
methyl 4-[[5-(quinoline-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4816251
methyl 4-[[5-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812455

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(acetylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[5-(acetylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (CID 2412832) is methyl 4-[[5-(acetylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[5-(acetylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[5-(acetylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(NC(=S)NC(C)=O)s2)cc1.
What is the InChIKey of methyl 4-[[5-(acetylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is SXZKRHZDKQKLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S3/c1-8(19)15-12(22)16-13-17-18-14(24-13)23-7-9-3-5-10(6-4-9)11(20)21-2/h3-6H,7H2,1-2H3,(H2,15,16,17,19,22).
What are the key properties of methyl 4-[[5-(acetylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
methyl 4-[[5-(acetylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 382.49 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(acetylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 2412832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).