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

C27H34N4O7S2 — CID 137411771

IUPACpropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methoxyethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCOCCOC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)OC(C)C)cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C27H34N4O7S2/c1-17(2)38-26(33)29-19-9-7-18(8-10-19)24-28-16-22(39-24)21-12-11-20(30-25(32)37-14-13-36-6)15-23(21)40(34,35)31-27(3,4)5/h7-12,15-17,31H,13-14H2,1-6H3,(H,29,33)(H,30,32)
InChIKeyDAJIMCKGSFVVPC-UHFFFAOYSA-N
MW590.72 g/mol
LogP5.71
Rot. Bonds10

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

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methoxyethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (PubChem CID 137411771) has the molecular formula C27H34N4O7S2 and a molecular weight of 590.72 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methoxyethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methoxyethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
PubChem CID137411771
Molecular FormulaC27H34N4O7S2
Molecular Weight590.72 g/mol
Exact Mass590.19
IUPAC Namepropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methoxyethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCOCCOC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)OC(C)C)cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C27H34N4O7S2/c1-17(2)38-26(33)29-19-9-7-18(8-10-19)24-28-16-22(39-24)21-12-11-20(30-25(32)37-14-13-36-6)15-23(21)40(34,35)31-27(3,4)5/h7-12,15-17,31H,13-14H2,1-6H3,(H,29,33)(H,30,32)
InChIKeyDAJIMCKGSFVVPC-UHFFFAOYSA-N
XLogP5.71
TPSA144.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methoxyethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methoxyethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (CID 137411771) is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methoxyethoxycarbonylamino)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-methoxyethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methoxyethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is COCCOC(=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-methoxyethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The InChIKey is DAJIMCKGSFVVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O7S2/c1-17(2)38-26(33)29-19-9-7-18(8-10-19)24-28-16-22(39-24)21-12-11-20(30-25(32)37-14-13-36-6)15-23(21)40(34,35)31-27(3,4)5/h7-12,15-17,31H,13-14H2,1-6H3,(H,29,33)(H,30,32).
What are the key properties of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methoxyethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methoxyethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate has a molecular weight of 590.72 g/mol, XLogP of 5.71, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-methoxyethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 137411771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).