N-[5-[5-(2,3-dihydroxypropylamino)sulfanylthiophen-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

C13H17N3O3S3 — CID 143335714

IUPACN-[5-[5-(2,3-dihydroxypropylamino)sulfanylthiophen-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2ccc(SNCC(O)CO)s2)s1
InChIInChI=1S/C13H17N3O3S3/c1-7-12(21-13(15-7)16-8(2)18)10-3-4-11(20-10)22-14-5-9(19)6-17/h3-4,9,14,17,19H,5-6H2,1-2H3,(H,15,16,18)
InChIKeyVGHNIJLBTSIFED-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.09
Rot. Bonds7

About N-[5-[5-(2,3-dihydroxypropylamino)sulfanylthiophen-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[5-(2,3-dihydroxypropylamino)sulfanylthiophen-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 143335714) has the molecular formula C13H17N3O3S3 and a molecular weight of 359.50 g/mol. Its IUPAC name is N-[5-[5-(2,3-dihydroxypropylamino)sulfanylthiophen-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[5-(2,3-dihydroxypropylamino)sulfanylthiophen-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID143335714
Molecular FormulaC13H17N3O3S3
Molecular Weight359.50 g/mol
Exact Mass359.04
IUPAC NameN-[5-[5-(2,3-dihydroxypropylamino)sulfanylthiophen-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2ccc(SNCC(O)CO)s2)s1
InChIInChI=1S/C13H17N3O3S3/c1-7-12(21-13(15-7)16-8(2)18)10-3-4-11(20-10)22-14-5-9(19)6-17/h3-4,9,14,17,19H,5-6H2,1-2H3,(H,15,16,18)
InChIKeyVGHNIJLBTSIFED-UHFFFAOYSA-N
XLogP2.09
TPSA94.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(2,3-dihydroxypropylamino)sulfanylthiophen-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[5-(2,3-dihydroxypropylamino)sulfanylthiophen-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 143335714) is N-[5-[5-(2,3-dihydroxypropylamino)sulfanylthiophen-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[5-(2,3-dihydroxypropylamino)sulfanylthiophen-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[5-(2,3-dihydroxypropylamino)sulfanylthiophen-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(-c2ccc(SNCC(O)CO)s2)s1.
What is the InChIKey of N-[5-[5-(2,3-dihydroxypropylamino)sulfanylthiophen-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is VGHNIJLBTSIFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S3/c1-7-12(21-13(15-7)16-8(2)18)10-3-4-11(20-10)22-14-5-9(19)6-17/h3-4,9,14,17,19H,5-6H2,1-2H3,(H,15,16,18).
What are the key properties of N-[5-[5-(2,3-dihydroxypropylamino)sulfanylthiophen-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
N-[5-[5-(2,3-dihydroxypropylamino)sulfanylthiophen-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 359.50 g/mol, XLogP of 2.09, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(2,3-dihydroxypropylamino)sulfanylthiophen-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 143335714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).