2-[[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]amino]-4-(1,3-thiazol-2-ylamino)benzoic acid

C22H18ClN5O2S2 — CID 16661997

IUPAC2-[[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]amino]-4-(1,3-thiazol-2-ylamino)benzoic acid
SMILESCc1cc(Nc2cc(Nc3nccs3)ccc2C(=O)O)nc(SCc2ccccc2Cl)n1
InChIInChI=1S/C22H18ClN5O2S2/c1-13-10-19(28-22(25-13)32-12-14-4-2-3-5-17(14)23)27-18-11-15(6-7-16(18)20(29)30)26-21-24-8-9-31-21/h2-11H,12H2,1H3,(H,24,26)(H,29,30)(H,25,27,28)
InChIKeyCLUXPUMUUDZCGR-UHFFFAOYSA-N
MW484.01 g/mol
LogP6.37
Rot. Bonds8

About 2-[[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]amino]-4-(1,3-thiazol-2-ylamino)benzoic acid

2-[[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]amino]-4-(1,3-thiazol-2-ylamino)benzoic acid (PubChem CID 16661997) has the molecular formula C22H18ClN5O2S2 and a molecular weight of 484.01 g/mol. Its IUPAC name is 2-[[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]amino]-4-(1,3-thiazol-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-[[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]amino]-4-(1,3-thiazol-2-ylamino)benzoic acid
PubChem CID16661997
Molecular FormulaC22H18ClN5O2S2
Molecular Weight484.01 g/mol
Exact Mass483.06
IUPAC Name2-[[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]amino]-4-(1,3-thiazol-2-ylamino)benzoic acid
SMILESCc1cc(Nc2cc(Nc3nccs3)ccc2C(=O)O)nc(SCc2ccccc2Cl)n1
InChIInChI=1S/C22H18ClN5O2S2/c1-13-10-19(28-22(25-13)32-12-14-4-2-3-5-17(14)23)27-18-11-15(6-7-16(18)20(29)30)26-21-24-8-9-31-21/h2-11H,12H2,1H3,(H,24,26)(H,29,30)(H,25,27,28)
InChIKeyCLUXPUMUUDZCGR-UHFFFAOYSA-N
XLogP6.37
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.01
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]amino]-4-(1,3-thiazol-2-ylamino)benzoic acid?
The IUPAC name of 2-[[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]amino]-4-(1,3-thiazol-2-ylamino)benzoic acid (CID 16661997) is 2-[[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]amino]-4-(1,3-thiazol-2-ylamino)benzoic acid.
What is the SMILES notation for 2-[[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]amino]-4-(1,3-thiazol-2-ylamino)benzoic acid?
The canonical SMILES for 2-[[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]amino]-4-(1,3-thiazol-2-ylamino)benzoic acid is Cc1cc(Nc2cc(Nc3nccs3)ccc2C(=O)O)nc(SCc2ccccc2Cl)n1.
What is the InChIKey of 2-[[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]amino]-4-(1,3-thiazol-2-ylamino)benzoic acid?
The InChIKey is CLUXPUMUUDZCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2S2/c1-13-10-19(28-22(25-13)32-12-14-4-2-3-5-17(14)23)27-18-11-15(6-7-16(18)20(29)30)26-21-24-8-9-31-21/h2-11H,12H2,1H3,(H,24,26)(H,29,30)(H,25,27,28).
What are the key properties of 2-[[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]amino]-4-(1,3-thiazol-2-ylamino)benzoic acid?
2-[[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]amino]-4-(1,3-thiazol-2-ylamino)benzoic acid has a molecular weight of 484.01 g/mol, XLogP of 6.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]amino]-4-(1,3-thiazol-2-ylamino)benzoic acid is sourced from PubChem (CID 16661997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).