propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methylprop-2-enoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate

C28H34N4O6S2 — CID 137411772

IUPACpropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methylprop-2-enoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESC=C(C)COC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)OC(C)C)cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C28H34N4O6S2/c1-17(2)16-37-26(33)31-21-12-13-22(24(14-21)40(35,36)32-28(5,6)7)23-15-29-25(39-23)19-8-10-20(11-9-19)30-27(34)38-18(3)4/h8-15,18,32H,1,16H2,2-7H3,(H,30,34)(H,31,33)
InChIKeyDCTIDCRGIUZIST-UHFFFAOYSA-N
MW586.74 g/mol
LogP6.64
Rot. Bonds9

About propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methylprop-2-enoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methylprop-2-enoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (PubChem CID 137411772) has the molecular formula C28H34N4O6S2 and a molecular weight of 586.74 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methylprop-2-enoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methylprop-2-enoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
PubChem CID137411772
Molecular FormulaC28H34N4O6S2
Molecular Weight586.74 g/mol
Exact Mass586.19
IUPAC Namepropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methylprop-2-enoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESC=C(C)COC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)OC(C)C)cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C28H34N4O6S2/c1-17(2)16-37-26(33)31-21-12-13-22(24(14-21)40(35,36)32-28(5,6)7)23-15-29-25(39-23)19-8-10-20(11-9-19)30-27(34)38-18(3)4/h8-15,18,32H,1,16H2,2-7H3,(H,30,34)(H,31,33)
InChIKeyDCTIDCRGIUZIST-UHFFFAOYSA-N
XLogP6.64
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methylprop-2-enoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methylprop-2-enoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (CID 137411772) is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methylprop-2-enoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methylprop-2-enoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methylprop-2-enoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is C=C(C)COC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)OC(C)C)cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methylprop-2-enoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The InChIKey is DCTIDCRGIUZIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6S2/c1-17(2)16-37-26(33)31-21-12-13-22(24(14-21)40(35,36)32-28(5,6)7)23-15-29-25(39-23)19-8-10-20(11-9-19)30-27(34)38-18(3)4/h8-15,18,32H,1,16H2,2-7H3,(H,30,34)(H,31,33).
What are the key properties of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methylprop-2-enoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methylprop-2-enoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate has a molecular weight of 586.74 g/mol, XLogP of 6.64, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methylprop-2-enoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 137411772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).