tert-butyl N-[3-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate

C24H29N3O3S — CID 22351001

IUPACtert-butyl N-[3-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate
SMILESCOc1ccc(-c2cs/c(=N\c3ccccc3)n2CCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H29N3O3S/c1-24(2,3)30-23(28)25-15-8-16-27-21(18-11-13-20(29-4)14-12-18)17-31-22(27)26-19-9-6-5-7-10-19/h5-7,9-14,17H,8,15-16H2,1-4H3,(H,25,28)/b26-22-
InChIKeyJNUDRDIWESNEAM-ROMGYVFFSA-N
MW439.58 g/mol
LogP5.37
Rot. Bonds7

About tert-butyl N-[3-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate

tert-butyl N-[3-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate (PubChem CID 22351001) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate
PubChem CID22351001
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Nametert-butyl N-[3-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate
SMILESCOc1ccc(-c2cs/c(=N\c3ccccc3)n2CCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H29N3O3S/c1-24(2,3)30-23(28)25-15-8-16-27-21(18-11-13-20(29-4)14-12-18)17-31-22(27)26-19-9-6-5-7-10-19/h5-7,9-14,17H,8,15-16H2,1-4H3,(H,25,28)/b26-22-
InChIKeyJNUDRDIWESNEAM-ROMGYVFFSA-N
XLogP5.37
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl N-[3-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate
CID 142106126
N-(4-methoxyphenyl)-3-pentyl-4-phenyl-1,3-thiazol-2-imine
CID 18812697
N-[3-[4-(4-cyanophenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]acetamide
CID 146088039
tert-butyl N-[3-[2-(2-chloro-6-methylpyridine-3-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate
CID 142261279
4-[2-(4-methoxyphenyl)imino-3-pentyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
CID 18812706
N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide
CID 20815525
4-(4-fluorophenyl)-3-pentyl-N-phenyl-1,3-thiazol-2-imine
CID 3736483
3-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
CID 17365720
2-[4-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-3-yl]ethanol bromide
CID 21178881
N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide
CID 20815522
3-(3-imidazol-1-ylpropyl)-N,4-bis(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 23822799
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate (CID 22351001) is tert-butyl N-[3-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate is COc1ccc(-c2cs/c(=N\c3ccccc3)n2CCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate?
The InChIKey is JNUDRDIWESNEAM-ROMGYVFFSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-24(2,3)30-23(28)25-15-8-16-27-21(18-11-13-20(29-4)14-12-18)17-31-22(27)26-19-9-6-5-7-10-19/h5-7,9-14,17H,8,15-16H2,1-4H3,(H,25,28)/b26-22-.
What are the key properties of tert-butyl N-[3-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate?
tert-butyl N-[3-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate has a molecular weight of 439.58 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate is sourced from PubChem (CID 22351001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).