N-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-nitrobenzamide

C19H12N4O4S2 — CID 135421016

IUPACN-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-nitrobenzamide
SMILESO=C(Nn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H12N4O4S2/c24-17(11-4-3-5-13(8-11)23(26)27)21-22-18(25)16(29-19(22)28)9-12-10-20-15-7-2-1-6-14(12)15/h1-10,25H,(H,21,24)/b12-9+
InChIKeyZTEAYWOKOOVVDK-FMIVXFBMSA-N
MW424.46 g/mol
LogP4.53
Rot. Bonds4

About N-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-nitrobenzamide

N-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-nitrobenzamide (PubChem CID 135421016) has the molecular formula C19H12N4O4S2 and a molecular weight of 424.46 g/mol. Its IUPAC name is N-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-nitrobenzamide
PubChem CID135421016
Molecular FormulaC19H12N4O4S2
Molecular Weight424.46 g/mol
Exact Mass424.03
IUPAC NameN-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-nitrobenzamide
SMILESO=C(Nn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H12N4O4S2/c24-17(11-4-3-5-13(8-11)23(26)27)21-22-18(25)16(29-19(22)28)9-12-10-20-15-7-2-1-6-14(12)15/h1-10,25H,(H,21,24)/b12-9+
InChIKeyZTEAYWOKOOVVDK-FMIVXFBMSA-N
XLogP4.53
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.53
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]cyclohexanecarboxamide
CID 137263304
N-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanamide
CID 137263303
N-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzenesulfonamide
CID 2013825
4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-nitrophenyl)butanamide
CID 135718225
N-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-hydroxybenzamide
CID 2027868
ethyl 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoate
CID 137266478
(2S)-2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 1202409
2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 2873277
2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate
CID 135679444
2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoate
CID 135607770
(2R)-2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 136859044
3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoic acid
CID 4514806

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-nitrobenzamide?
The IUPAC name of N-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-nitrobenzamide (CID 135421016) is N-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-nitrobenzamide?
The canonical SMILES for N-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-nitrobenzamide is O=C(Nn1c(O)c(/C=C2\C=Nc3ccccc32)sc1=S)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-nitrobenzamide?
The InChIKey is ZTEAYWOKOOVVDK-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H12N4O4S2/c24-17(11-4-3-5-13(8-11)23(26)27)21-22-18(25)16(29-19(22)28)9-12-10-20-15-7-2-1-6-14(12)15/h1-10,25H,(H,21,24)/b12-9+.
What are the key properties of N-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-nitrobenzamide?
N-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-nitrobenzamide has a molecular weight of 424.46 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 135421016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).