methyl 2-[1-(2-formamidoethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzoate

C12H12N6O5S — CID 170761487

IUPACmethyl 2-[1-(2-formamidoethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1CCNC=O
InChIInChI=1S/C12H12N6O5S/c1-23-11(20)9-6-8(18(21)22)2-3-10(9)24-12-14-15-16-17(12)5-4-13-7-19/h2-3,6-7H,4-5H2,1H3,(H,13,19)
InChIKeyKRCCKKCKWKNHHB-UHFFFAOYSA-N
MW352.33 g/mol
LogP0.27
Rot. Bonds8

About methyl 2-[1-(2-formamidoethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzoate

methyl 2-[1-(2-formamidoethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzoate (PubChem CID 170761487) has the molecular formula C12H12N6O5S and a molecular weight of 352.33 g/mol. Its IUPAC name is methyl 2-[1-(2-formamidoethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[1-(2-formamidoethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzoate
PubChem CID170761487
Molecular FormulaC12H12N6O5S
Molecular Weight352.33 g/mol
Exact Mass352.06
IUPAC Namemethyl 2-[1-(2-formamidoethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1CCNC=O
InChIInChI=1S/C12H12N6O5S/c1-23-11(20)9-6-8(18(21)22)2-3-10(9)24-12-14-15-16-17(12)5-4-13-7-19/h2-3,6-7H,4-5H2,1H3,(H,13,19)
InChIKeyKRCCKKCKWKNHHB-UHFFFAOYSA-N
XLogP0.27
TPSA142.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

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Related Compounds

methyl 4,5-dimethoxy-2-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate
CID 4843599
methyl 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-5-nitrobenzoate
CID 36602557
N-(4-cyclohexylphenyl)-2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzamide
CID 170760823
2-[5-(2-iodo-4-nitrophenyl)sulfanyltetrazol-1-yl]acetic acid
CID 66093260
N-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761785
N-(3-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170760850
ethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]thiophene-2-carboxylate
CID 2120494
2-[1-(2-aminoethyl)tetrazol-5-yl]sulfanyl-N-(5-cyclopentyl-3-fluoro-2-pyridinyl)-5-nitrobenzamide
CID 170760752
methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate
CID 91878202
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoate
CID 4654841
2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 170761664
methyl 2-ethyl-5-nitrobenzoate
CID 54220219

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-formamidoethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzoate?
The IUPAC name of methyl 2-[1-(2-formamidoethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzoate (CID 170761487) is methyl 2-[1-(2-formamidoethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzoate.
What is the SMILES notation for methyl 2-[1-(2-formamidoethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzoate?
The canonical SMILES for methyl 2-[1-(2-formamidoethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1CCNC=O.
What is the InChIKey of methyl 2-[1-(2-formamidoethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzoate?
The InChIKey is KRCCKKCKWKNHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O5S/c1-23-11(20)9-6-8(18(21)22)2-3-10(9)24-12-14-15-16-17(12)5-4-13-7-19/h2-3,6-7H,4-5H2,1H3,(H,13,19).
What are the key properties of methyl 2-[1-(2-formamidoethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzoate?
methyl 2-[1-(2-formamidoethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzoate has a molecular weight of 352.33 g/mol, XLogP of 0.27, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-formamidoethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzoate is sourced from PubChem (CID 170761487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).