4-ethyl-2-[(1S)-1-[[2-(3-methylphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole

C29H31N3O3S2 — CID 134426524

IUPAC4-ethyl-2-[(1S)-1-[[2-(3-methylphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)O)cc2)NC(=O)C(Cc2ccccc2)c2cccc(C)c2)n1
InChIInChI=1S/C29H31N3O3S2/c1-3-24-19-36-29(30-24)27(18-22-12-14-25(15-13-22)32-37(34)35)31-28(33)26(17-21-9-5-4-6-10-21)23-11-7-8-20(2)16-23/h4-16,19,26-27,32H,3,17-18H2,1-2H3,(H,31,33)(H,34,35)/t26?,27-/m0/s1
InChIKeyUTVPTZRATRKGGP-GEVKEYJPSA-N
MW533.72 g/mol
LogP5.99
Rot. Bonds11

About 4-ethyl-2-[(1S)-1-[[2-(3-methylphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole

4-ethyl-2-[(1S)-1-[[2-(3-methylphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole (PubChem CID 134426524) has the molecular formula C29H31N3O3S2 and a molecular weight of 533.72 g/mol. Its IUPAC name is 4-ethyl-2-[(1S)-1-[[2-(3-methylphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-ethyl-2-[(1S)-1-[[2-(3-methylphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole
PubChem CID134426524
Molecular FormulaC29H31N3O3S2
Molecular Weight533.72 g/mol
Exact Mass533.18
IUPAC Name4-ethyl-2-[(1S)-1-[[2-(3-methylphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)O)cc2)NC(=O)C(Cc2ccccc2)c2cccc(C)c2)n1
InChIInChI=1S/C29H31N3O3S2/c1-3-24-19-36-29(30-24)27(18-22-12-14-25(15-13-22)32-37(34)35)31-28(33)26(17-21-9-5-4-6-10-21)23-11-7-8-20(2)16-23/h4-16,19,26-27,32H,3,17-18H2,1-2H3,(H,31,33)(H,34,35)/t26?,27-/m0/s1
InChIKeyUTVPTZRATRKGGP-GEVKEYJPSA-N
XLogP5.99
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-ethyl-2-[(1S)-1-[[2-(3-methylphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole?
The IUPAC name of 4-ethyl-2-[(1S)-1-[[2-(3-methylphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole (CID 134426524) is 4-ethyl-2-[(1S)-1-[[2-(3-methylphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole.
What is the SMILES notation for 4-ethyl-2-[(1S)-1-[[2-(3-methylphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole?
The canonical SMILES for 4-ethyl-2-[(1S)-1-[[2-(3-methylphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole is CCc1csc([C@H](Cc2ccc(NS(=O)O)cc2)NC(=O)C(Cc2ccccc2)c2cccc(C)c2)n1.
What is the InChIKey of 4-ethyl-2-[(1S)-1-[[2-(3-methylphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole?
The InChIKey is UTVPTZRATRKGGP-GEVKEYJPSA-N. The full InChI is InChI=1S/C29H31N3O3S2/c1-3-24-19-36-29(30-24)27(18-22-12-14-25(15-13-22)32-37(34)35)31-28(33)26(17-21-9-5-4-6-10-21)23-11-7-8-20(2)16-23/h4-16,19,26-27,32H,3,17-18H2,1-2H3,(H,31,33)(H,34,35)/t26?,27-/m0/s1.
What are the key properties of 4-ethyl-2-[(1S)-1-[[2-(3-methylphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole?
4-ethyl-2-[(1S)-1-[[2-(3-methylphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole has a molecular weight of 533.72 g/mol, XLogP of 5.99, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(1S)-1-[[2-(3-methylphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole is sourced from PubChem (CID 134426524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).