N-[5-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide

C16H19N5O3S3 — CID 57436405

IUPACN-[5-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)NCCCNc2nsc3ccccc23)s1
InChIInChI=1S/C16H19N5O3S3/c1-10-15(25-16(19-10)20-11(2)22)27(23,24)18-9-5-8-17-14-12-6-3-4-7-13(12)26-21-14/h3-4,6-7,18H,5,8-9H2,1-2H3,(H,17,21)(H,19,20,22)
InChIKeyFYNSCGRTWXROBC-UHFFFAOYSA-N
MW425.56 g/mol
LogP2.80
Rot. Bonds8

About N-[5-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 57436405) has the molecular formula C16H19N5O3S3 and a molecular weight of 425.56 g/mol. Its IUPAC name is N-[5-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID57436405
Molecular FormulaC16H19N5O3S3
Molecular Weight425.56 g/mol
Exact Mass425.07
IUPAC NameN-[5-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)NCCCNc2nsc3ccccc23)s1
InChIInChI=1S/C16H19N5O3S3/c1-10-15(25-16(19-10)20-11(2)22)27(23,24)18-9-5-8-17-14-12-6-3-4-7-13(12)26-21-14/h3-4,6-7,18H,5,8-9H2,1-2H3,(H,17,21)(H,19,20,22)
InChIKeyFYNSCGRTWXROBC-UHFFFAOYSA-N
XLogP2.80
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 N-[5-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 57436405) is N-[5-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(S(=O)(=O)NCCCNc2nsc3ccccc23)s1.
What is the InChIKey of N-[5-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is FYNSCGRTWXROBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S3/c1-10-15(25-16(19-10)20-11(2)22)27(23,24)18-9-5-8-17-14-12-6-3-4-7-13(12)26-21-14/h3-4,6-7,18H,5,8-9H2,1-2H3,(H,17,21)(H,19,20,22).
What are the key properties of N-[5-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
N-[5-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 425.56 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(1,2-benzothiazol-3-ylamino)propylsulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 57436405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).