[4-[2-nitro-4-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]phenyl]carbamic acid

C16H11N5O6S — CID 141181390

IUPAC[4-[2-nitro-4-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(Oc2ccc(C(=O)Nc3nncs3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H11N5O6S/c22-14(19-15-20-17-8-28-15)9-1-6-13(12(7-9)21(25)26)27-11-4-2-10(3-5-11)18-16(23)24/h1-8,18H,(H,23,24)(H,19,20,22)
InChIKeyLVDMEWRKPYJIPI-UHFFFAOYSA-N
MW401.36 g/mol
LogP3.58
Rot. Bonds6

About [4-[2-nitro-4-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]phenyl]carbamic acid

[4-[2-nitro-4-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]phenyl]carbamic acid (PubChem CID 141181390) has the molecular formula C16H11N5O6S and a molecular weight of 401.36 g/mol. Its IUPAC name is [4-[2-nitro-4-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[2-nitro-4-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]phenyl]carbamic acid
PubChem CID141181390
Molecular FormulaC16H11N5O6S
Molecular Weight401.36 g/mol
Exact Mass401.04
IUPAC Name[4-[2-nitro-4-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(Oc2ccc(C(=O)Nc3nncs3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H11N5O6S/c22-14(19-15-20-17-8-28-15)9-1-6-13(12(7-9)21(25)26)27-11-4-2-10(3-5-11)18-16(23)24/h1-8,18H,(H,23,24)(H,19,20,22)
InChIKeyLVDMEWRKPYJIPI-UHFFFAOYSA-N
XLogP3.58
TPSA156.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

3-hydroxy-4-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 29370606
3-fluoro-4-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 55103700
[2-methyl-1-[4-[4-[(4-methylphenyl)carbamoyl]-2-nitrophenoxy]phenyl]propan-2-yl] carbamate
CID 174670819
3-phenoxy-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 6470444
N-[4-(2-nitrophenoxy)phenyl]benzamide
CID 9110945
N-[4-(2,4-dinitrophenoxy)phenyl]thiophene-3-carboxamide
CID 133299347
5-hydrazinyl-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 62234667
4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 2119680
[4-(2-methyl-4-nitrophenoxy)phenyl]carbamic acid
CID 69143527
4-methoxy-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 9094711
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide
CID 708650
4-methoxy-N-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]-3-nitrobenzamide
CID 24636983

Frequently Asked Questions

What is the IUPAC name of [4-[2-nitro-4-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]phenyl]carbamic acid?
The IUPAC name of [4-[2-nitro-4-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]phenyl]carbamic acid (CID 141181390) is [4-[2-nitro-4-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]phenyl]carbamic acid.
What is the SMILES notation for [4-[2-nitro-4-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]phenyl]carbamic acid?
The canonical SMILES for [4-[2-nitro-4-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]phenyl]carbamic acid is O=C(O)Nc1ccc(Oc2ccc(C(=O)Nc3nncs3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-[2-nitro-4-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]phenyl]carbamic acid?
The InChIKey is LVDMEWRKPYJIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O6S/c22-14(19-15-20-17-8-28-15)9-1-6-13(12(7-9)21(25)26)27-11-4-2-10(3-5-11)18-16(23)24/h1-8,18H,(H,23,24)(H,19,20,22).
What are the key properties of [4-[2-nitro-4-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]phenyl]carbamic acid?
[4-[2-nitro-4-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]phenyl]carbamic acid has a molecular weight of 401.36 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-nitro-4-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]phenyl]carbamic acid is sourced from PubChem (CID 141181390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).