5-[[4-[N-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoyl]carbamimidoyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid

C25H25FN6O6S2 — CID 137422205

IUPAC5-[[4-[N-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoyl]carbamimidoyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid
SMILES[H]/N=C(\NC(=O)CCC1=NCCN1)c1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2)c2scnc2C(=O)O)cc1F
InChIInChI=1S/C25H25FN6O6S2/c1-38-16-4-2-15(3-5-16)13-32(24-22(25(34)35)30-14-39-24)40(36,37)17-6-7-18(19(26)12-17)23(27)31-21(33)9-8-20-28-10-11-29-20/h2-7,12,14H,8-11,13H2,1H3,(H,28,29)(H,34,35)(H2,27,31,33)
InChIKeySEYDFSLXFZMYKZ-UHFFFAOYSA-N
MW588.64 g/mol
LogP2.61
Rot. Bonds11

About 5-[[4-[N-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoyl]carbamimidoyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid

5-[[4-[N-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoyl]carbamimidoyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 137422205) has the molecular formula C25H25FN6O6S2 and a molecular weight of 588.64 g/mol. Its IUPAC name is 5-[[4-[N-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoyl]carbamimidoyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[N-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoyl]carbamimidoyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID137422205
Molecular FormulaC25H25FN6O6S2
Molecular Weight588.64 g/mol
Exact Mass588.13
IUPAC Name5-[[4-[N-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoyl]carbamimidoyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid
SMILES[H]/N=C(\NC(=O)CCC1=NCCN1)c1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2)c2scnc2C(=O)O)cc1F
InChIInChI=1S/C25H25FN6O6S2/c1-38-16-4-2-15(3-5-16)13-32(24-22(25(34)35)30-14-39-24)40(36,37)17-6-7-18(19(26)12-17)23(27)31-21(33)9-8-20-28-10-11-29-20/h2-7,12,14H,8-11,13H2,1H3,(H,28,29)(H,34,35)(H2,27,31,33)
InChIKeySEYDFSLXFZMYKZ-UHFFFAOYSA-N
XLogP2.61
TPSA174.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.64
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[N-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoyl]carbamimidoyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[4-[N-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoyl]carbamimidoyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid (CID 137422205) is 5-[[4-[N-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoyl]carbamimidoyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-[N-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoyl]carbamimidoyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-[N-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoyl]carbamimidoyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid is [H]/N=C(\NC(=O)CCC1=NCCN1)c1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2)c2scnc2C(=O)O)cc1F.
What is the InChIKey of 5-[[4-[N-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoyl]carbamimidoyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SEYDFSLXFZMYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O6S2/c1-38-16-4-2-15(3-5-16)13-32(24-22(25(34)35)30-14-39-24)40(36,37)17-6-7-18(19(26)12-17)23(27)31-21(33)9-8-20-28-10-11-29-20/h2-7,12,14H,8-11,13H2,1H3,(H,28,29)(H,34,35)(H2,27,31,33).
What are the key properties of 5-[[4-[N-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoyl]carbamimidoyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid?
5-[[4-[N-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoyl]carbamimidoyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 588.64 g/mol, XLogP of 2.61, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[N-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoyl]carbamimidoyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137422205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).