tert-butyl N-[(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C22H33IN2O4S — CID 90397131

IUPACtert-butyl N-[(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC/C(I)=C/C[C@@H](/C(C)=C/c1csc(C)n1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H33IN2O4S/c1-14(12-17-13-30-16(3)24-17)18(11-10-15(2)23)25(19(26)28-21(4,5)6)20(27)29-22(7,8)9/h10,12-13,18H,11H2,1-9H3/b14-12+,15-10-/t18-/m0/s1
InChIKeyZMRZNRGFYJCACP-WBCFWBNZSA-N
MW548.49 g/mol
LogP7.12
Rot. Bonds5

About tert-butyl N-[(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 90397131) has the molecular formula C22H33IN2O4S and a molecular weight of 548.49 g/mol. Its IUPAC name is tert-butyl N-[(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID90397131
Molecular FormulaC22H33IN2O4S
Molecular Weight548.49 g/mol
Exact Mass548.12
IUPAC Nametert-butyl N-[(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC/C(I)=C/C[C@@H](/C(C)=C/c1csc(C)n1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H33IN2O4S/c1-14(12-17-13-30-16(3)24-17)18(11-10-15(2)23)25(19(26)28-21(4,5)6)20(27)29-22(7,8)9/h10,12-13,18H,11H2,1-9H3/b14-12+,15-10-/t18-/m0/s1
InChIKeyZMRZNRGFYJCACP-WBCFWBNZSA-N
XLogP7.12
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 90397131) is tert-butyl N-[(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C/C(I)=C/C[C@@H](/C(C)=C/c1csc(C)n1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ZMRZNRGFYJCACP-WBCFWBNZSA-N. The full InChI is InChI=1S/C22H33IN2O4S/c1-14(12-17-13-30-16(3)24-17)18(11-10-15(2)23)25(19(26)28-21(4,5)6)20(27)29-22(7,8)9/h10,12-13,18H,11H2,1-9H3/b14-12+,15-10-/t18-/m0/s1.
What are the key properties of tert-butyl N-[(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 548.49 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 90397131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).