5-chloro-N-[1-hydroxy-2-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]isoindol-4-yl]thiophene-2-carboxamide

C22H17ClN4O3S — CID 90796954

IUPAC5-chloro-N-[1-hydroxy-2-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]isoindol-4-yl]thiophene-2-carboxamide
SMILES[H]/N=C1\OCCN1c1ccc(-n2cc3c(NC(=O)c4ccc(Cl)s4)cccc3c2O)cc1
InChIInChI=1S/C22H17ClN4O3S/c23-19-9-8-18(31-19)20(28)25-17-3-1-2-15-16(17)12-27(21(15)29)14-6-4-13(5-7-14)26-10-11-30-22(26)24/h1-9,12,24,29H,10-11H2,(H,25,28)/b24-22-
InChIKeyBGPKKVYEJLSODZ-GYHWCHFESA-N
MW452.92 g/mol
LogP5.07
Rot. Bonds4

About 5-chloro-N-[1-hydroxy-2-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]isoindol-4-yl]thiophene-2-carboxamide

5-chloro-N-[1-hydroxy-2-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 90796954) has the molecular formula C22H17ClN4O3S and a molecular weight of 452.92 g/mol. Its IUPAC name is 5-chloro-N-[1-hydroxy-2-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-hydroxy-2-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]isoindol-4-yl]thiophene-2-carboxamide
PubChem CID90796954
Molecular FormulaC22H17ClN4O3S
Molecular Weight452.92 g/mol
Exact Mass452.07
IUPAC Name5-chloro-N-[1-hydroxy-2-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]isoindol-4-yl]thiophene-2-carboxamide
SMILES[H]/N=C1\OCCN1c1ccc(-n2cc3c(NC(=O)c4ccc(Cl)s4)cccc3c2O)cc1
InChIInChI=1S/C22H17ClN4O3S/c23-19-9-8-18(31-19)20(28)25-17-3-1-2-15-16(17)12-27(21(15)29)14-6-4-13(5-7-14)26-10-11-30-22(26)24/h1-9,12,24,29H,10-11H2,(H,25,28)/b24-22-
InChIKeyBGPKKVYEJLSODZ-GYHWCHFESA-N
XLogP5.07
TPSA90.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.92
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[3-hydroxy-2-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide
CID 91472970
2-[(5-chlorothiophene-2-carbonyl)amino]-N-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]pyridine-3-carboxamide;methane
CID 158314538
[N-[4-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid
CID 90938937
5-chloro-N-[4-(dimethylamino)-2-[[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]carbamoyl]-5-methylphenyl]thiophene-2-carboxamide;methanesulfonic acid
CID 15983996
5-chloro-N-[1-hydroxy-2-(3-oxo-3-piperazin-1-ylpropyl)isoindol-4-yl]thiophene-2-carboxamide
CID 91425912
5-chloro-N-[5-hydroxy-6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-2-methylpyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide
CID 137170287
5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide
CID 23654100
4-[(5-chlorothiophene-2-carbonyl)amino]-N-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]-2-methylsulfanyl-1,3-thiazole-5-carboxamide;methanesulfonic acid
CID 87546545
5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide;methane;methanesulfonic acid
CID 159460199
5-chloro-N-[3-hydroxy-1-oxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-3H-isoindol-4-yl]thiophene-2-carboxamide
CID 24811081
[N-(5-chlorothiophene-2-carbonyl)-2-[[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]carbamoyl]-5-methylanilino]methanesulfonic acid
CID 87710144
5-chloro-N-[1-hydroxy-2-[[3-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide
CID 91036068

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-hydroxy-2-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]isoindol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[1-hydroxy-2-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]isoindol-4-yl]thiophene-2-carboxamide (CID 90796954) is 5-chloro-N-[1-hydroxy-2-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]isoindol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-hydroxy-2-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]isoindol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1-hydroxy-2-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]isoindol-4-yl]thiophene-2-carboxamide is [H]/N=C1\OCCN1c1ccc(-n2cc3c(NC(=O)c4ccc(Cl)s4)cccc3c2O)cc1.
What is the InChIKey of 5-chloro-N-[1-hydroxy-2-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]isoindol-4-yl]thiophene-2-carboxamide?
The InChIKey is BGPKKVYEJLSODZ-GYHWCHFESA-N. The full InChI is InChI=1S/C22H17ClN4O3S/c23-19-9-8-18(31-19)20(28)25-17-3-1-2-15-16(17)12-27(21(15)29)14-6-4-13(5-7-14)26-10-11-30-22(26)24/h1-9,12,24,29H,10-11H2,(H,25,28)/b24-22-.
What are the key properties of 5-chloro-N-[1-hydroxy-2-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]isoindol-4-yl]thiophene-2-carboxamide?
5-chloro-N-[1-hydroxy-2-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 452.92 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-hydroxy-2-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 90796954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).