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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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).