tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate

C12H13N5O4S2 — CID 177199447

IUPACtert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nnc(Sc2ccc([N+](=O)[O-])cn2)s1
InChIInChI=1S/C12H13N5O4S2/c1-12(2,3)21-10(18)14-9-15-16-11(23-9)22-8-5-4-7(6-13-8)17(19)20/h4-6H,1-3H3,(H,14,15,18)
InChIKeyBCASPXHPUNSAHN-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.34
Rot. Bonds4

About tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate

tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 177199447) has the molecular formula C12H13N5O4S2 and a molecular weight of 355.40 g/mol. Its IUPAC name is tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID177199447
Molecular FormulaC12H13N5O4S2
Molecular Weight355.40 g/mol
Exact Mass355.04
IUPAC Nametert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nnc(Sc2ccc([N+](=O)[O-])cn2)s1
InChIInChI=1S/C12H13N5O4S2/c1-12(2,3)21-10(18)14-9-15-16-11(23-9)22-8-5-4-7(6-13-8)17(19)20/h4-6H,1-3H3,(H,14,15,18)
InChIKeyBCASPXHPUNSAHN-UHFFFAOYSA-N
XLogP3.34
TPSA120.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate (CID 177199447) is tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nnc(Sc2ccc([N+](=O)[O-])cn2)s1.
What is the InChIKey of tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is BCASPXHPUNSAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4S2/c1-12(2,3)21-10(18)14-9-15-16-11(23-9)22-8-5-4-7(6-13-8)17(19)20/h4-6H,1-3H3,(H,14,15,18).
What are the key properties of tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?
tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 355.40 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 177199447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).