N-[3-(dimethylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide

C23H27N5O3S3 — CID 137412058

IUPACN-[3-(dimethylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=S)NC(C)C)cc3)s2)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C23H27N5O3S3/c1-14(2)25-23(32)27-17-8-6-16(7-9-17)22-24-13-20(33-22)19-11-10-18(26-15(3)29)12-21(19)34(30,31)28(4)5/h6-14H,1-5H3,(H,26,29)(H2,25,27,32)
InChIKeyVLXWUKZEAXBBMF-UHFFFAOYSA-N
MW517.70 g/mol
LogP4.38
Rot. Bonds7

About N-[3-(dimethylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide

N-[3-(dimethylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide (PubChem CID 137412058) has the molecular formula C23H27N5O3S3 and a molecular weight of 517.70 g/mol. Its IUPAC name is N-[3-(dimethylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(dimethylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
PubChem CID137412058
Molecular FormulaC23H27N5O3S3
Molecular Weight517.70 g/mol
Exact Mass517.13
IUPAC NameN-[3-(dimethylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=S)NC(C)C)cc3)s2)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C23H27N5O3S3/c1-14(2)25-23(32)27-17-8-6-16(7-9-17)22-24-13-20(33-22)19-11-10-18(26-15(3)29)12-21(19)34(30,31)28(4)5/h6-14H,1-5H3,(H,26,29)(H2,25,27,32)
InChIKeyVLXWUKZEAXBBMF-UHFFFAOYSA-N
XLogP4.38
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.70
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide?
The IUPAC name of N-[3-(dimethylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide (CID 137412058) is N-[3-(dimethylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-(dimethylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide?
The canonical SMILES for N-[3-(dimethylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=S)NC(C)C)cc3)s2)c(S(=O)(=O)N(C)C)c1.
What is the InChIKey of N-[3-(dimethylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide?
The InChIKey is VLXWUKZEAXBBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S3/c1-14(2)25-23(32)27-17-8-6-16(7-9-17)22-24-13-20(33-22)19-11-10-18(26-15(3)29)12-21(19)34(30,31)28(4)5/h6-14H,1-5H3,(H,26,29)(H2,25,27,32).
What are the key properties of N-[3-(dimethylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide?
N-[3-(dimethylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide has a molecular weight of 517.70 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide is sourced from PubChem (CID 137412058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).