3-nitro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid

C16H11N5O5S2 — CID 4910480

IUPAC3-nitro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESO=C(CSc1nnc(-c2ccncc2)s1)Nc1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H11N5O5S2/c22-13(18-11-5-10(15(23)24)6-12(7-11)21(25)26)8-27-16-20-19-14(28-16)9-1-3-17-4-2-9/h1-7H,8H2,(H,18,22)(H,23,24)
InChIKeyWYSOMFAMZKBPRO-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.94
Rot. Bonds7

About 3-nitro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid

3-nitro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 4910480) has the molecular formula C16H11N5O5S2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 3-nitro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-nitro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID4910480
Molecular FormulaC16H11N5O5S2
Molecular Weight417.43 g/mol
Exact Mass417.02
IUPAC Name3-nitro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESO=C(CSc1nnc(-c2ccncc2)s1)Nc1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H11N5O5S2/c22-13(18-11-5-10(15(23)24)6-12(7-11)21(25)26)8-27-16-20-19-14(28-16)9-1-3-17-4-2-9/h1-7H,8H2,(H,18,22)(H,23,24)
InChIKeyWYSOMFAMZKBPRO-UHFFFAOYSA-N
XLogP2.94
TPSA148.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 3163624
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 2121761
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 2668654
3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-5-nitrobenzoic acid
CID 2982124
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 40832903
2-[[5-[2-[3-(4-ethoxyphenoxy)-5-nitroanilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(4-ethoxyphenoxy)-5-nitrophenyl]acetamide
CID 4167937
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 2296388
N-(3-nitrophenyl)-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylacetamide
CID 7222495
3,5-dimethyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832808
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 8674104
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 2927694
(E)-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 2295628

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 3-nitro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid (CID 4910480) is 3-nitro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-nitro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-nitro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid is O=C(CSc1nnc(-c2ccncc2)s1)Nc1cc(C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is WYSOMFAMZKBPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O5S2/c22-13(18-11-5-10(15(23)24)6-12(7-11)21(25)26)8-27-16-20-19-14(28-16)9-1-3-17-4-2-9/h1-7H,8H2,(H,18,22)(H,23,24).
What are the key properties of 3-nitro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
3-nitro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 417.43 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-[[2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 4910480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).