4-[6-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid

C21H18FN3O4S — CID 162757167

IUPAC4-[6-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(CNC(=O)C2CC2)sc1-c1cccc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C21H18FN3O4S/c1-10-19(30-18(24-10)9-23-20(27)11-5-6-11)16-4-2-3-15(25-16)12-8-17(26)13(21(28)29)7-14(12)22/h2-4,7-8,11,26H,5-6,9H2,1H3,(H,23,27)(H,28,29)
InChIKeyUFDMMMHXNUIOCP-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.75
Rot. Bonds6

About 4-[6-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid

4-[6-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 162757167) has the molecular formula C21H18FN3O4S and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-[6-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[6-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID162757167
Molecular FormulaC21H18FN3O4S
Molecular Weight427.46 g/mol
Exact Mass427.10
IUPAC Name4-[6-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(CNC(=O)C2CC2)sc1-c1cccc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C21H18FN3O4S/c1-10-19(30-18(24-10)9-23-20(27)11-5-6-11)16-4-2-3-15(25-16)12-8-17(26)13(21(28)29)7-14(12)22/h2-4,7-8,11,26H,5-6,9H2,1H3,(H,23,27)(H,28,29)
InChIKeyUFDMMMHXNUIOCP-UHFFFAOYSA-N
XLogP3.75
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 4-[6-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid (CID 162757167) is 4-[6-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[6-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 4-[6-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid is Cc1nc(CNC(=O)C2CC2)sc1-c1cccc(-c2cc(O)c(C(=O)O)cc2F)n1.
What is the InChIKey of 4-[6-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is UFDMMMHXNUIOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4S/c1-10-19(30-18(24-10)9-23-20(27)11-5-6-11)16-4-2-3-15(25-16)12-8-17(26)13(21(28)29)7-14(12)22/h2-4,7-8,11,26H,5-6,9H2,1H3,(H,23,27)(H,28,29).
What are the key properties of 4-[6-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid?
4-[6-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 427.46 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[(cyclopropanecarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 162757167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).