2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

C17H14FN3O3S — CID 59514005

IUPAC2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)c2cccn2Cc2ccc(F)cc2)n1
InChIInChI=1S/C17H14FN3O3S/c18-12-5-3-11(4-6-12)9-21-7-1-2-14(21)16(24)20-17-19-13(10-25-17)8-15(22)23/h1-7,10H,8-9H2,(H,22,23)(H,19,20,24)
InChIKeyJDHJRFGACXFMSY-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.01
Rot. Bonds6

About 2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 59514005) has the molecular formula C17H14FN3O3S and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID59514005
Molecular FormulaC17H14FN3O3S
Molecular Weight359.38 g/mol
Exact Mass359.07
IUPAC Name2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)c2cccn2Cc2ccc(F)cc2)n1
InChIInChI=1S/C17H14FN3O3S/c18-12-5-3-11(4-6-12)9-21-7-1-2-14(21)16(24)20-17-19-13(10-25-17)8-15(22)23/h1-7,10H,8-9H2,(H,22,23)(H,19,20,24)
InChIKeyJDHJRFGACXFMSY-UHFFFAOYSA-N
XLogP3.01
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 59514005) is 2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(NC(=O)c2cccn2Cc2ccc(F)cc2)n1.
What is the InChIKey of 2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is JDHJRFGACXFMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3S/c18-12-5-3-11(4-6-12)9-21-7-1-2-14(21)16(24)20-17-19-13(10-25-17)8-15(22)23/h1-7,10H,8-9H2,(H,22,23)(H,19,20,24).
What are the key properties of 2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 359.38 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 59514005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).