[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 6-methoxy-1H-indole-2-carboxylate

C22H18FN3O4S — CID 34509541

IUPAC[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 6-methoxy-1H-indole-2-carboxylate
SMILESCOc1ccc2cc(C(=O)OCc3csc(N(C(C)=O)c4ccccc4F)n3)[nH]c2c1
InChIInChI=1S/C22H18FN3O4S/c1-13(27)26(20-6-4-3-5-17(20)23)22-24-15(12-31-22)11-30-21(28)19-9-14-7-8-16(29-2)10-18(14)25-19/h3-10,12,25H,11H2,1-2H3
InChIKeyXCQMEQZZTSLNKD-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.81
Rot. Bonds6

About [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 6-methoxy-1H-indole-2-carboxylate

[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 6-methoxy-1H-indole-2-carboxylate (PubChem CID 34509541) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 6-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 6-methoxy-1H-indole-2-carboxylate
PubChem CID34509541
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 6-methoxy-1H-indole-2-carboxylate
SMILESCOc1ccc2cc(C(=O)OCc3csc(N(C(C)=O)c4ccccc4F)n3)[nH]c2c1
InChIInChI=1S/C22H18FN3O4S/c1-13(27)26(20-6-4-3-5-17(20)23)22-24-15(12-31-22)11-30-21(28)19-9-14-7-8-16(29-2)10-18(14)25-19/h3-10,12,25H,11H2,1-2H3
InChIKeyXCQMEQZZTSLNKD-UHFFFAOYSA-N
XLogP4.81
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 6-methoxy-1H-indole-2-carboxylate?
The IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 6-methoxy-1H-indole-2-carboxylate (CID 34509541) is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 6-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 6-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 6-methoxy-1H-indole-2-carboxylate is COc1ccc2cc(C(=O)OCc3csc(N(C(C)=O)c4ccccc4F)n3)[nH]c2c1.
What is the InChIKey of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 6-methoxy-1H-indole-2-carboxylate?
The InChIKey is XCQMEQZZTSLNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c1-13(27)26(20-6-4-3-5-17(20)23)22-24-15(12-31-22)11-30-21(28)19-9-14-7-8-16(29-2)10-18(14)25-19/h3-10,12,25H,11H2,1-2H3.
What are the key properties of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 6-methoxy-1H-indole-2-carboxylate?
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 6-methoxy-1H-indole-2-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 6-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 34509541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).