3-[(2,5-difluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid

C18H17F2N5O4S — CID 18550353

IUPAC3-[(2,5-difluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESO=C(NCCCn1ccnc1)Nc1snc(OCc2cc(F)ccc2F)c1C(=O)O
InChIInChI=1S/C18H17F2N5O4S/c19-12-2-3-13(20)11(8-12)9-29-15-14(17(26)27)16(30-24-15)23-18(28)22-4-1-6-25-7-5-21-10-25/h2-3,5,7-8,10H,1,4,6,9H2,(H,26,27)(H2,22,23,28)
InChIKeyKORHDRYDGDRFGN-UHFFFAOYSA-N
MW437.43 g/mol
LogP3.11
Rot. Bonds9

About 3-[(2,5-difluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid

3-[(2,5-difluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 18550353) has the molecular formula C18H17F2N5O4S and a molecular weight of 437.43 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID18550353
Molecular FormulaC18H17F2N5O4S
Molecular Weight437.43 g/mol
Exact Mass437.10
IUPAC Name3-[(2,5-difluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESO=C(NCCCn1ccnc1)Nc1snc(OCc2cc(F)ccc2F)c1C(=O)O
InChIInChI=1S/C18H17F2N5O4S/c19-12-2-3-13(20)11(8-12)9-29-15-14(17(26)27)16(30-24-15)23-18(28)22-4-1-6-25-7-5-21-10-25/h2-3,5,7-8,10H,1,4,6,9H2,(H,26,27)(H2,22,23,28)
InChIKeyKORHDRYDGDRFGN-UHFFFAOYSA-N
XLogP3.11
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,4,6-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550852
3-[(4-chloro-2-fluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54323993
5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 54476126
5-[7-[4-(2-hydroxyethyl)piperazin-1-yl]heptylcarbamoylamino]-3-[(2,4,5-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550509
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(pyridin-4-ylamino)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550666
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-imidazol-1-yl-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 54545788
1-(2,5-difluorophenyl)-3-(2-imidazol-1-ylethyl)urea
CID 47032101
3-[(4-bromo-2-fluorophenyl)methoxy]-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550029
3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550624
3-[(2-fluoro-4-methylphenyl)methoxy]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550555
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18549890
5-(4-aminobutylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550497

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-[(2,5-difluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (CID 18550353) is 3-[(2,5-difluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-[(2,5-difluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-[(2,5-difluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is O=C(NCCCn1ccnc1)Nc1snc(OCc2cc(F)ccc2F)c1C(=O)O.
What is the InChIKey of 3-[(2,5-difluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is KORHDRYDGDRFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O4S/c19-12-2-3-13(20)11(8-12)9-29-15-14(17(26)27)16(30-24-15)23-18(28)22-4-1-6-25-7-5-21-10-25/h2-3,5,7-8,10H,1,4,6,9H2,(H,26,27)(H2,22,23,28).
What are the key properties of 3-[(2,5-difluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
3-[(2,5-difluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 437.43 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).