2-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-(2-methylphenyl)-1,3-thiazole

C24H23N4O2S3- — CID 138465342

IUPAC2-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-(2-methylphenyl)-1,3-thiazole
SMILESCc1ccccc1-c1csc(N[C@@H](Cc2ccc(NS(=O)[O-])cc2)c2csc(C3CC3)n2)n1
InChIInChI=1S/C24H24N4O2S3/c1-15-4-2-3-5-19(15)21-13-32-24(27-21)26-20(22-14-31-23(25-22)17-8-9-17)12-16-6-10-18(11-7-16)28-33(29)30/h2-7,10-11,13-14,17,20,28H,8-9,12H2,1H3,(H,26,27)(H,29,30)/p-1/t20-/m0/s1
InChIKeyUXFYXYQXJUNDIH-FQEVSTJZSA-M
MW495.68 g/mol
LogP6.05
Rot. Bonds9

About 2-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-(2-methylphenyl)-1,3-thiazole

2-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-(2-methylphenyl)-1,3-thiazole (PubChem CID 138465342) has the molecular formula C24H23N4O2S3- and a molecular weight of 495.68 g/mol. Its IUPAC name is 2-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-(2-methylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-(2-methylphenyl)-1,3-thiazole
PubChem CID138465342
Molecular FormulaC24H23N4O2S3-
Molecular Weight495.68 g/mol
Exact Mass495.10
IUPAC Name2-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-(2-methylphenyl)-1,3-thiazole
SMILESCc1ccccc1-c1csc(N[C@@H](Cc2ccc(NS(=O)[O-])cc2)c2csc(C3CC3)n2)n1
InChIInChI=1S/C24H24N4O2S3/c1-15-4-2-3-5-19(15)21-13-32-24(27-21)26-20(22-14-31-23(25-22)17-8-9-17)12-16-6-10-18(11-7-16)28-33(29)30/h2-7,10-11,13-14,17,20,28H,8-9,12H2,1H3,(H,26,27)(H,29,30)/p-1/t20-/m0/s1
InChIKeyUXFYXYQXJUNDIH-FQEVSTJZSA-M
XLogP6.05
TPSA89.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.68
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-(2-methylphenyl)-1,3-thiazole?
The IUPAC name of 2-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-(2-methylphenyl)-1,3-thiazole (CID 138465342) is 2-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-(2-methylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-(2-methylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-(2-methylphenyl)-1,3-thiazole is Cc1ccccc1-c1csc(N[C@@H](Cc2ccc(NS(=O)[O-])cc2)c2csc(C3CC3)n2)n1.
What is the InChIKey of 2-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-(2-methylphenyl)-1,3-thiazole?
The InChIKey is UXFYXYQXJUNDIH-FQEVSTJZSA-M. The full InChI is InChI=1S/C24H24N4O2S3/c1-15-4-2-3-5-19(15)21-13-32-24(27-21)26-20(22-14-31-23(25-22)17-8-9-17)12-16-6-10-18(11-7-16)28-33(29)30/h2-7,10-11,13-14,17,20,28H,8-9,12H2,1H3,(H,26,27)(H,29,30)/p-1/t20-/m0/s1.
What are the key properties of 2-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-(2-methylphenyl)-1,3-thiazole?
2-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-(2-methylphenyl)-1,3-thiazole has a molecular weight of 495.68 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-(2-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 138465342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).