2-[5-chloro-2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid

C18H17ClFN3O4S — CID 87229821

IUPAC2-[5-chloro-2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)Nc2ccc(F)cc2C(=O)C2CCCC2)sc1Cl
InChIInChI=1S/C18H17ClFN3O4S/c19-16-13(8-14(24)25)22-18(28-16)23-17(27)21-12-6-5-10(20)7-11(12)15(26)9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,24,25)(H2,21,22,23,27)
InChIKeyOEHPHYNPMFKUEP-UHFFFAOYSA-N
MW425.87 g/mol
LogP4.58
Rot. Bonds6

About 2-[5-chloro-2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid

2-[5-chloro-2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 87229821) has the molecular formula C18H17ClFN3O4S and a molecular weight of 425.87 g/mol. Its IUPAC name is 2-[5-chloro-2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
PubChem CID87229821
Molecular FormulaC18H17ClFN3O4S
Molecular Weight425.87 g/mol
Exact Mass425.06
IUPAC Name2-[5-chloro-2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)Nc2ccc(F)cc2C(=O)C2CCCC2)sc1Cl
InChIInChI=1S/C18H17ClFN3O4S/c19-16-13(8-14(24)25)22-18(28-16)23-17(27)21-12-6-5-10(20)7-11(12)15(26)9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,24,25)(H2,21,22,23,27)
InChIKeyOEHPHYNPMFKUEP-UHFFFAOYSA-N
XLogP4.58
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[5-chloro-2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid (CID 87229821) is 2-[5-chloro-2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1nc(NC(=O)Nc2ccc(F)cc2C(=O)C2CCCC2)sc1Cl.
What is the InChIKey of 2-[5-chloro-2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is OEHPHYNPMFKUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O4S/c19-16-13(8-14(24)25)22-18(28-16)23-17(27)21-12-6-5-10(20)7-11(12)15(26)9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,24,25)(H2,21,22,23,27).
What are the key properties of 2-[5-chloro-2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid?
2-[5-chloro-2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 425.87 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87229821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).