(E)-6-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid

C24H19F2N3O3S2 — CID 24508777

IUPAC(E)-6-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid
SMILESCC(=O)N(c1nc(/C=C(\CCCC(=O)O)c2nc3ccccc3s2)cs1)c1ccc(F)cc1F
InChIInChI=1S/C24H19F2N3O3S2/c1-14(30)29(20-10-9-16(25)12-18(20)26)24-27-17(13-33-24)11-15(5-4-8-22(31)32)23-28-19-6-2-3-7-21(19)34-23/h2-3,6-7,9-13H,4-5,8H2,1H3,(H,31,32)/b15-11+
InChIKeyDJRQNGZLVNWVGY-RVDMUPIBSA-N
MW499.56 g/mol
LogP6.51
Rot. Bonds8

About (E)-6-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid

(E)-6-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid (PubChem CID 24508777) has the molecular formula C24H19F2N3O3S2 and a molecular weight of 499.56 g/mol. Its IUPAC name is (E)-6-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid
PubChem CID24508777
Molecular FormulaC24H19F2N3O3S2
Molecular Weight499.56 g/mol
Exact Mass499.08
IUPAC Name(E)-6-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid
SMILESCC(=O)N(c1nc(/C=C(\CCCC(=O)O)c2nc3ccccc3s2)cs1)c1ccc(F)cc1F
InChIInChI=1S/C24H19F2N3O3S2/c1-14(30)29(20-10-9-16(25)12-18(20)26)24-27-17(13-33-24)11-15(5-4-8-22(31)32)23-28-19-6-2-3-7-21(19)34-23/h2-3,6-7,9-13H,4-5,8H2,1H3,(H,31,32)/b15-11+
InChIKeyDJRQNGZLVNWVGY-RVDMUPIBSA-N
XLogP6.51
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(E)-2-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 100753168
(E)-5-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)hex-5-enoic acid
CID 18277446
(E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 31578039
N-(2,4-difluorophenyl)-N-[4-[(Z)-[(4-methylphenyl)hydrazinylidene]methyl]-1,3-thiazol-2-yl]acetamide
CID 9059425
N-(2-fluorophenyl)-N-(4-formyl-1,3-thiazol-2-yl)acetamide
CID 2090927
N-[4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,4-difluorophenyl)acetamide
CID 24508764
N-(2,4-difluorophenyl)-N-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 24508688
N-(2,4-difluorophenyl)-N-[4-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
CID 135926649
(E)-3-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 26465088
4-(1,3-benzothiazol-2-yl)-5-(5-bromothiophen-2-yl)pent-4-enoic acid
CID 4854820
(E)-4-(1,3-benzothiazol-2-yl)-5-(thiadiazol-4-yl)pent-4-enoic acid
CID 94061389
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 6071778

Frequently Asked Questions

What is the IUPAC name of (E)-6-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid?
The IUPAC name of (E)-6-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid (CID 24508777) is (E)-6-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid.
What is the SMILES notation for (E)-6-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid?
The canonical SMILES for (E)-6-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid is CC(=O)N(c1nc(/C=C(\CCCC(=O)O)c2nc3ccccc3s2)cs1)c1ccc(F)cc1F.
What is the InChIKey of (E)-6-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid?
The InChIKey is DJRQNGZLVNWVGY-RVDMUPIBSA-N. The full InChI is InChI=1S/C24H19F2N3O3S2/c1-14(30)29(20-10-9-16(25)12-18(20)26)24-27-17(13-33-24)11-15(5-4-8-22(31)32)23-28-19-6-2-3-7-21(19)34-23/h2-3,6-7,9-13H,4-5,8H2,1H3,(H,31,32)/b15-11+.
What are the key properties of (E)-6-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid?
(E)-6-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid has a molecular weight of 499.56 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid is sourced from PubChem (CID 24508777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).