1-[[3-[3-fluoro-4-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea

C18H20FN5O4S2 — CID 72787373

IUPAC1-[[3-[3-fluoro-4-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
SMILESCNC(=S)NCC1CN(c2ccc(N(C)Cc3ccc([N+](=O)[O-])s3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H20FN5O4S2/c1-20-17(29)21-8-12-9-23(18(25)28-12)11-3-5-15(14(19)7-11)22(2)10-13-4-6-16(30-13)24(26)27/h3-7,12H,8-10H2,1-2H3,(H2,20,21,29)
InChIKeyMZDDJBUGQIUNJT-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.85
Rot. Bonds7

About 1-[[3-[3-fluoro-4-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea

1-[[3-[3-fluoro-4-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea (PubChem CID 72787373) has the molecular formula C18H20FN5O4S2 and a molecular weight of 453.52 g/mol. Its IUPAC name is 1-[[3-[3-fluoro-4-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[[3-[3-fluoro-4-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
PubChem CID72787373
Molecular FormulaC18H20FN5O4S2
Molecular Weight453.52 g/mol
Exact Mass453.09
IUPAC Name1-[[3-[3-fluoro-4-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
SMILESCNC(=S)NCC1CN(c2ccc(N(C)Cc3ccc([N+](=O)[O-])s3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H20FN5O4S2/c1-20-17(29)21-8-12-9-23(18(25)28-12)11-3-5-15(14(19)7-11)22(2)10-13-4-6-16(30-13)24(26)27/h3-7,12H,8-10H2,1-2H3,(H2,20,21,29)
InChIKeyMZDDJBUGQIUNJT-UHFFFAOYSA-N
XLogP2.85
TPSA99.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[[(5S)-3-[3-fluoro-4-[methyl-[(2,4,6-trifluorophenyl)methyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 11189918
1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 21187491
1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 139799553
1-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 139799574
methyl N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrothiophen-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 11477146
N-[[(5S)-3-[3-fluoro-4-[1-(5-nitrothiophene-2-carbothioyl)piperidin-4-yl]oxyphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10007428
N-[[3-[3-fluoro-4-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 22966270
N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10230087
1-[[3-[3,5-difluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 21026239
1-methyl-3-[[(5S)-2-oxo-3-(4-thiomorpholin-4-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiourea
CID 139799541
[(5R)-3-[3-fluoro-4-[4-(5-nitrothiophen-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl benzenesulfonate
CID 90897799
N-[4-[5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-methylpyrazine-2-carbothioamide
CID 91337970

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-fluoro-4-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea?
The IUPAC name of 1-[[3-[3-fluoro-4-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea (CID 72787373) is 1-[[3-[3-fluoro-4-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea.
What is the SMILES notation for 1-[[3-[3-fluoro-4-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea?
The canonical SMILES for 1-[[3-[3-fluoro-4-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea is CNC(=S)NCC1CN(c2ccc(N(C)Cc3ccc([N+](=O)[O-])s3)c(F)c2)C(=O)O1.
What is the InChIKey of 1-[[3-[3-fluoro-4-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea?
The InChIKey is MZDDJBUGQIUNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O4S2/c1-20-17(29)21-8-12-9-23(18(25)28-12)11-3-5-15(14(19)7-11)22(2)10-13-4-6-16(30-13)24(26)27/h3-7,12H,8-10H2,1-2H3,(H2,20,21,29).
What are the key properties of 1-[[3-[3-fluoro-4-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea?
1-[[3-[3-fluoro-4-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea has a molecular weight of 453.52 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-fluoro-4-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea is sourced from PubChem (CID 72787373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).