methyl N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate

C7H5N5O4S3 — CID 11837241

IUPACmethyl N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIInChI=1S/C7H5N5O4S3/c1-16-5(13)9-4-10-11-7(18-4)19-6-8-2-3(17-6)12(14)15/h2H,1H3,(H,9,10,13)
InChIKeyIOZHQYTXEUCSBT-UHFFFAOYSA-N
MW319.35 g/mol
LogP2.23
Rot. Bonds4

About methyl N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate

methyl N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 11837241) has the molecular formula C7H5N5O4S3 and a molecular weight of 319.35 g/mol. Its IUPAC name is methyl N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID11837241
Molecular FormulaC7H5N5O4S3
Molecular Weight319.35 g/mol
Exact Mass318.95
IUPAC Namemethyl N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIInChI=1S/C7H5N5O4S3/c1-16-5(13)9-4-10-11-7(18-4)19-6-8-2-3(17-6)12(14)15/h2H,1H3,(H,9,10,13)
InChIKeyIOZHQYTXEUCSBT-UHFFFAOYSA-N
XLogP2.23
TPSA120.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of methyl N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate (CID 11837241) is methyl N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate is COC(=O)Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1.
What is the InChIKey of methyl N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is IOZHQYTXEUCSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N5O4S3/c1-16-5(13)9-4-10-11-7(18-4)19-6-8-2-3(17-6)12(14)15/h2H,1H3,(H,9,10,13).
What are the key properties of methyl N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?
methyl N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 319.35 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 11837241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).