(NE,1Z)-3-carbazol-9-yl-N-[[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]propanehydrazonate

C25H21N5O2S — CID 135650318

IUPAC(NE,1Z)-3-carbazol-9-yl-N-[[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]propanehydrazonate
SMILESCc1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])CCn2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C25H21N5O2S/c1-17-10-13-29(14-11-17)24-22(33-25(32)27-24)16-26-28-23(31)12-15-30-20-8-4-2-6-18(20)19-7-3-5-9-21(19)30/h2-11,13-14,16H,12,15H2,1H3,(H-,26,27,28,31,32)
InChIKeyCNFDIJKVCXAUCL-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.31
Rot. Bonds6

About (NE,1Z)-3-carbazol-9-yl-N-[[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]propanehydrazonate

(NE,1Z)-3-carbazol-9-yl-N-[[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]propanehydrazonate (PubChem CID 135650318) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is (NE,1Z)-3-carbazol-9-yl-N-[[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]propanehydrazonate.

Molecular Properties

Compound Name(NE,1Z)-3-carbazol-9-yl-N-[[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]propanehydrazonate
PubChem CID135650318
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC Name(NE,1Z)-3-carbazol-9-yl-N-[[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]propanehydrazonate
SMILESCc1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])CCn2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C25H21N5O2S/c1-17-10-13-29(14-11-17)24-22(33-25(32)27-24)16-26-28-23(31)12-15-30-20-8-4-2-6-18(20)19-7-3-5-9-21(19)30/h2-11,13-14,16H,12,15H2,1H3,(H-,26,27,28,31,32)
InChIKeyCNFDIJKVCXAUCL-UHFFFAOYSA-N
XLogP3.31
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_C(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (NE,1Z)-3-carbazol-9-yl-N-[[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]propanehydrazonate with MolForge

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Related Compounds

(NE,1Z)-3-carbazol-9-yl-N-[[4-(3-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]propanehydrazonate
CID 135650337
(NE,4Z)-N-[[4-(4-ethylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]pyridine-4-carbohydrazonate
CID 135550894
N-[(Z)-[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]-N'-phenylcarbamimidothioate
CID 135951014
N-[(Z)-[4-(3-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylideneamino]benzamide
CID 135904230
9-[3-(5-methylthiophen-2-yl)propyl]carbazole
CID 58526608
3-carbazol-9-yl-N,N-di(propan-2-yl)propanamide
CID 66728941
3-[3-[(dimethylazaniumyl)methyl]-2-methylindol-1-yl]propanoate
CID 7425476
2-carbazol-9-ylethylphosphonic acid
CID 154704302
3-carbazol-9-yl-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135495779
1-ethyl-3-[(Z)-hydrazinylidenemethyl]-4-hydroxyquinolin-2-one
CID 136671574
1-ethyl-3-[(E)-hydrazinylidenemethyl]-4-hydroxyquinolin-2-one
CID 135679488
10-(3-hydroxypropyl)acridin-9-one
CID 12677142

Frequently Asked Questions

What is the IUPAC name of (NE,1Z)-3-carbazol-9-yl-N-[[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]propanehydrazonate?
The IUPAC name of (NE,1Z)-3-carbazol-9-yl-N-[[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]propanehydrazonate (CID 135650318) is (NE,1Z)-3-carbazol-9-yl-N-[[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]propanehydrazonate.
What is the SMILES notation for (NE,1Z)-3-carbazol-9-yl-N-[[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]propanehydrazonate?
The canonical SMILES for (NE,1Z)-3-carbazol-9-yl-N-[[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]propanehydrazonate is Cc1cc[n+](-c2[nH]c(=O)sc2/C=N/N=C(\[O-])CCn2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of (NE,1Z)-3-carbazol-9-yl-N-[[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]propanehydrazonate?
The InChIKey is CNFDIJKVCXAUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-17-10-13-29(14-11-17)24-22(33-25(32)27-24)16-26-28-23(31)12-15-30-20-8-4-2-6-18(20)19-7-3-5-9-21(19)30/h2-11,13-14,16H,12,15H2,1H3,(H-,26,27,28,31,32).
What are the key properties of (NE,1Z)-3-carbazol-9-yl-N-[[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]propanehydrazonate?
(NE,1Z)-3-carbazol-9-yl-N-[[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]propanehydrazonate has a molecular weight of 455.54 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,1Z)-3-carbazol-9-yl-N-[[4-(4-methylpyridin-1-ium-1-yl)-2-oxo-3H-1,3-thiazol-5-yl]methylidene]propanehydrazonate is sourced from PubChem (CID 135650318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).