4-(1,3-benzoxazole-2-carbonylamino)-2-(2-fluoro-4-isocyanophenyl)thiophene-3-carboxylic acid

C20H10FN3O4S — CID 58191253

IUPAC4-(1,3-benzoxazole-2-carbonylamino)-2-(2-fluoro-4-isocyanophenyl)thiophene-3-carboxylic acid
SMILES[C-]#[N+]c1ccc(-c2scc(NC(=O)c3nc4ccccc4o3)c2C(=O)O)c(F)c1
InChIInChI=1S/C20H10FN3O4S/c1-22-10-6-7-11(12(21)8-10)17-16(20(26)27)14(9-29-17)23-18(25)19-24-13-4-2-3-5-15(13)28-19/h2-9H,(H,23,25)(H,26,27)
InChIKeyMSGSSEBRMXTNFK-UHFFFAOYSA-N
MW407.38 g/mol
LogP5.20
Rot. Bonds4

About 4-(1,3-benzoxazole-2-carbonylamino)-2-(2-fluoro-4-isocyanophenyl)thiophene-3-carboxylic acid

4-(1,3-benzoxazole-2-carbonylamino)-2-(2-fluoro-4-isocyanophenyl)thiophene-3-carboxylic acid (PubChem CID 58191253) has the molecular formula C20H10FN3O4S and a molecular weight of 407.38 g/mol. Its IUPAC name is 4-(1,3-benzoxazole-2-carbonylamino)-2-(2-fluoro-4-isocyanophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzoxazole-2-carbonylamino)-2-(2-fluoro-4-isocyanophenyl)thiophene-3-carboxylic acid
PubChem CID58191253
Molecular FormulaC20H10FN3O4S
Molecular Weight407.38 g/mol
Exact Mass407.04
IUPAC Name4-(1,3-benzoxazole-2-carbonylamino)-2-(2-fluoro-4-isocyanophenyl)thiophene-3-carboxylic acid
SMILES[C-]#[N+]c1ccc(-c2scc(NC(=O)c3nc4ccccc4o3)c2C(=O)O)c(F)c1
InChIInChI=1S/C20H10FN3O4S/c1-22-10-6-7-11(12(21)8-10)17-16(20(26)27)14(9-29-17)23-18(25)19-24-13-4-2-3-5-15(13)28-19/h2-9H,(H,23,25)(H,26,27)
InChIKeyMSGSSEBRMXTNFK-UHFFFAOYSA-N
XLogP5.20
TPSA96.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.38
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 70679465
CID 70679465
CID 728446
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CID 5097046
CID 5097046
CID 880912
CID 880912
CID 2896587
CID 2896587
CID 73350368
CID 73350368
CID 91634715
CID 91634715
CID 178318832
CID 178318832
CID 170794748
CID 170794748
CID 684631
CID 684631
CID 3289408
CID 3289408
CID 4159557
CID 4159557

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazole-2-carbonylamino)-2-(2-fluoro-4-isocyanophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzoxazole-2-carbonylamino)-2-(2-fluoro-4-isocyanophenyl)thiophene-3-carboxylic acid (CID 58191253) is 4-(1,3-benzoxazole-2-carbonylamino)-2-(2-fluoro-4-isocyanophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzoxazole-2-carbonylamino)-2-(2-fluoro-4-isocyanophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzoxazole-2-carbonylamino)-2-(2-fluoro-4-isocyanophenyl)thiophene-3-carboxylic acid is [C-]#[N+]c1ccc(-c2scc(NC(=O)c3nc4ccccc4o3)c2C(=O)O)c(F)c1.
What is the InChIKey of 4-(1,3-benzoxazole-2-carbonylamino)-2-(2-fluoro-4-isocyanophenyl)thiophene-3-carboxylic acid?
The InChIKey is MSGSSEBRMXTNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10FN3O4S/c1-22-10-6-7-11(12(21)8-10)17-16(20(26)27)14(9-29-17)23-18(25)19-24-13-4-2-3-5-15(13)28-19/h2-9H,(H,23,25)(H,26,27).
What are the key properties of 4-(1,3-benzoxazole-2-carbonylamino)-2-(2-fluoro-4-isocyanophenyl)thiophene-3-carboxylic acid?
4-(1,3-benzoxazole-2-carbonylamino)-2-(2-fluoro-4-isocyanophenyl)thiophene-3-carboxylic acid has a molecular weight of 407.38 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazole-2-carbonylamino)-2-(2-fluoro-4-isocyanophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 58191253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).