[9-(2-hydroxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-thiophen-2-ylmethanone

C21H18N2O3S — CID 156761518

IUPAC[9-(2-hydroxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-thiophen-2-ylmethanone
SMILESC/C(=N\O)c1ccc2c(c1)c1cc(C(=O)c3cccs3)ccc1n2CCO
InChIInChI=1S/C21H18N2O3S/c1-13(22-26)14-4-6-18-16(11-14)17-12-15(21(25)20-3-2-10-27-20)5-7-19(17)23(18)8-9-24/h2-7,10-12,24,26H,8-9H2,1H3/b22-13+
InChIKeyWHYZRVJFFHXWRM-LPYMAVHISA-N
MW378.45 g/mol
LogP4.28
Rot. Bonds5

About [9-(2-hydroxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-thiophen-2-ylmethanone

[9-(2-hydroxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-thiophen-2-ylmethanone (PubChem CID 156761518) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is [9-(2-hydroxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[9-(2-hydroxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-thiophen-2-ylmethanone
PubChem CID156761518
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name[9-(2-hydroxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-thiophen-2-ylmethanone
SMILESC/C(=N\O)c1ccc2c(c1)c1cc(C(=O)c3cccs3)ccc1n2CCO
InChIInChI=1S/C21H18N2O3S/c1-13(22-26)14-4-6-18-16(11-14)17-12-15(21(25)20-3-2-10-27-20)5-7-19(17)23(18)8-9-24/h2-7,10-12,24,26H,8-9H2,1H3/b22-13+
InChIKeyWHYZRVJFFHXWRM-LPYMAVHISA-N
XLogP4.28
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[9-(2-ethoxyethyl)-6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-thiophen-2-ylmethanone
CID 118109530
[(E)-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]ethylideneamino] acetate
CID 89111826
[6-[C-(chloromethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-thiophen-2-ylmethanone
CID 142711765
2,4-bis[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentan-3-one
CID 174482837
[(E)-1-[9-hexyl-6-(1-thiophen-2-ylethenyl)carbazol-3-yl]ethylideneamino] acetate
CID 172920003
[9-(2-ethoxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanone;1-[9-(2-ethoxyethyl)-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethanone
CID 172939533
[(E)-1-[4-[3-[(Z)-N-acetyloxy-C-[(9Z)-9-acetyloxyimino-9-[9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-6-(thiophene-2-carbonyl)carbazol-3-yl]nonyl]carbonimidoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate
CID 59271180
[(E)-[3-[acetyl(acetyloxy)amino]-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]butylidene]amino] acetate
CID 59500062
[1-[4-[3-[(E)-C-[2-[acetyl(acetyloxy)amino]propyl]-N-acetyloxycarbonimidoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate
CID 59349774
[(Z)-1-[4-[3-[3-[acetyl(acetyloxy)amino]propanoyl]-6-(thiophene-2-carbonyl)carbazol-9-yl]phenyl]ethylideneamino] acetate
CID 172985608
[(E)-[4-cyclopropyl-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate
CID 118902034
[(E)-[(5E)-5-acetyloxyimino-1-[9-ethyl-6-[hydroxy(thiophen-2-yl)methyl]carbazol-3-yl]-5-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentylidene]amino] acetate
CID 166654186

Frequently Asked Questions

What is the IUPAC name of [9-(2-hydroxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-thiophen-2-ylmethanone?
The IUPAC name of [9-(2-hydroxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-thiophen-2-ylmethanone (CID 156761518) is [9-(2-hydroxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [9-(2-hydroxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [9-(2-hydroxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-thiophen-2-ylmethanone is C/C(=N\O)c1ccc2c(c1)c1cc(C(=O)c3cccs3)ccc1n2CCO.
What is the InChIKey of [9-(2-hydroxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-thiophen-2-ylmethanone?
The InChIKey is WHYZRVJFFHXWRM-LPYMAVHISA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-13(22-26)14-4-6-18-16(11-14)17-12-15(21(25)20-3-2-10-27-20)5-7-19(17)23(18)8-9-24/h2-7,10-12,24,26H,8-9H2,1H3/b22-13+.
What are the key properties of [9-(2-hydroxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-thiophen-2-ylmethanone?
[9-(2-hydroxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-thiophen-2-ylmethanone has a molecular weight of 378.45 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-hydroxyethyl)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbazol-3-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 156761518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).