5-(2-methylphenyl)-2-[[(1S)-1-(2-methyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3-oxazole

C22H22N4O3S2 — CID 134426485

IUPAC5-(2-methylphenyl)-2-[[(1S)-1-(2-methyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3-oxazole
SMILESCc1nc([C@H](Cc2ccc(NS(=O)O)cc2)Nc2ncc(-c3ccccc3C)o2)cs1
InChIInChI=1S/C22H22N4O3S2/c1-14-5-3-4-6-18(14)21-12-23-22(29-21)25-19(20-13-30-15(2)24-20)11-16-7-9-17(10-8-16)26-31(27)28/h3-10,12-13,19,26H,11H2,1-2H3,(H,23,25)(H,27,28)/t19-/m0/s1
InChIKeyMLKJMTZZNIOZAA-IBGZPJMESA-N
MW454.58 g/mol
LogP5.36
Rot. Bonds8

About 5-(2-methylphenyl)-2-[[(1S)-1-(2-methyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3-oxazole

5-(2-methylphenyl)-2-[[(1S)-1-(2-methyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3-oxazole (PubChem CID 134426485) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 5-(2-methylphenyl)-2-[[(1S)-1-(2-methyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3-oxazole.

Molecular Properties

Compound Name5-(2-methylphenyl)-2-[[(1S)-1-(2-methyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3-oxazole
PubChem CID134426485
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC Name5-(2-methylphenyl)-2-[[(1S)-1-(2-methyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3-oxazole
SMILESCc1nc([C@H](Cc2ccc(NS(=O)O)cc2)Nc2ncc(-c3ccccc3C)o2)cs1
InChIInChI=1S/C22H22N4O3S2/c1-14-5-3-4-6-18(14)21-12-23-22(29-21)25-19(20-13-30-15(2)24-20)11-16-7-9-17(10-8-16)26-31(27)28/h3-10,12-13,19,26H,11H2,1-2H3,(H,23,25)(H,27,28)/t19-/m0/s1
InChIKeyMLKJMTZZNIOZAA-IBGZPJMESA-N
XLogP5.36
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 5-(2-methylphenyl)-2-[[(1S)-1-(2-methyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3-oxazole?
The IUPAC name of 5-(2-methylphenyl)-2-[[(1S)-1-(2-methyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3-oxazole (CID 134426485) is 5-(2-methylphenyl)-2-[[(1S)-1-(2-methyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3-oxazole.
What is the SMILES notation for 5-(2-methylphenyl)-2-[[(1S)-1-(2-methyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3-oxazole?
The canonical SMILES for 5-(2-methylphenyl)-2-[[(1S)-1-(2-methyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3-oxazole is Cc1nc([C@H](Cc2ccc(NS(=O)O)cc2)Nc2ncc(-c3ccccc3C)o2)cs1.
What is the InChIKey of 5-(2-methylphenyl)-2-[[(1S)-1-(2-methyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3-oxazole?
The InChIKey is MLKJMTZZNIOZAA-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-14-5-3-4-6-18(14)21-12-23-22(29-21)25-19(20-13-30-15(2)24-20)11-16-7-9-17(10-8-16)26-31(27)28/h3-10,12-13,19,26H,11H2,1-2H3,(H,23,25)(H,27,28)/t19-/m0/s1.
What are the key properties of 5-(2-methylphenyl)-2-[[(1S)-1-(2-methyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3-oxazole?
5-(2-methylphenyl)-2-[[(1S)-1-(2-methyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3-oxazole has a molecular weight of 454.58 g/mol, XLogP of 5.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylphenyl)-2-[[(1S)-1-(2-methyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3-oxazole is sourced from PubChem (CID 134426485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).