2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[(E)-prop-1-enyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C27H24F2N4O3S2 — CID 121461659

IUPAC2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[(E)-prop-1-enyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESC/C=C/c1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)=O)c(F)c2)ccc1F
InChIInChI=1S/C27H24F2N4O3S2/c1-2-3-17-13-18(7-8-20(17)28)25-19(10-16-6-9-24(38(30)36)21(29)11-16)23(12-15-4-5-15)33(32-25)27-31-22(14-37-27)26(34)35/h2-3,6-9,11,13-15H,4-5,10,12,30H2,1H3,(H,34,35)/b3-2+
InChIKeyAATCBJVDWDSKKN-NSCUHMNNSA-N
MW554.64 g/mol
LogP5.53
Rot. Bonds9

About 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[(E)-prop-1-enyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[(E)-prop-1-enyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121461659) has the molecular formula C27H24F2N4O3S2 and a molecular weight of 554.64 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[(E)-prop-1-enyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[(E)-prop-1-enyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121461659
Molecular FormulaC27H24F2N4O3S2
Molecular Weight554.64 g/mol
Exact Mass554.13
IUPAC Name2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[(E)-prop-1-enyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESC/C=C/c1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)=O)c(F)c2)ccc1F
InChIInChI=1S/C27H24F2N4O3S2/c1-2-3-17-13-18(7-8-20(17)28)25-19(10-16-6-9-24(38(30)36)21(29)11-16)23(12-15-4-5-15)33(32-25)27-31-22(14-37-27)26(34)35/h2-3,6-9,11,13-15H,4-5,10,12,30H2,1H3,(H,34,35)/b3-2+
InChIKeyAATCBJVDWDSKKN-NSCUHMNNSA-N
XLogP5.53
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[(E)-prop-1-enyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[(E)-prop-1-enyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[(E)-prop-1-enyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121461659) is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[(E)-prop-1-enyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[(E)-prop-1-enyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[(E)-prop-1-enyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is C/C=C/c1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)=O)c(F)c2)ccc1F.
What is the InChIKey of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[(E)-prop-1-enyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is AATCBJVDWDSKKN-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H24F2N4O3S2/c1-2-3-17-13-18(7-8-20(17)28)25-19(10-16-6-9-24(38(30)36)21(29)11-16)23(12-15-4-5-15)33(32-25)27-31-22(14-37-27)26(34)35/h2-3,6-9,11,13-15H,4-5,10,12,30H2,1H3,(H,34,35)/b3-2+.
What are the key properties of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[(E)-prop-1-enyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[(E)-prop-1-enyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 554.64 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[(E)-prop-1-enyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121461659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).