S-[4-[[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate

C19H19N3O3S2 — CID 56529514

IUPACS-[4-[[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCc1ccc(-c2nc(CC(=O)Nc3ccc(SC(=O)N(C)C)cc3)cs2)o1
InChIInChI=1S/C19H19N3O3S2/c1-12-4-9-16(25-12)18-21-14(11-26-18)10-17(23)20-13-5-7-15(8-6-13)27-19(24)22(2)3/h4-9,11H,10H2,1-3H3,(H,20,23)
InChIKeyCTUWPPMXWXYMKB-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.67
Rot. Bonds5

About S-[4-[[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56529514) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is S-[4-[[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56529514
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC NameS-[4-[[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCc1ccc(-c2nc(CC(=O)Nc3ccc(SC(=O)N(C)C)cc3)cs2)o1
InChIInChI=1S/C19H19N3O3S2/c1-12-4-9-16(25-12)18-21-14(11-26-18)10-17(23)20-13-5-7-15(8-6-13)27-19(24)22(2)3/h4-9,11H,10H2,1-3H3,(H,20,23)
InChIKeyCTUWPPMXWXYMKB-UHFFFAOYSA-N
XLogP4.67
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]acetamide
CID 60549610
methyl 4-[[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 46422675
2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]-N-[3-(phenylcarbamoylamino)phenyl]acetamide
CID 55607967
2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 46686268
N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetamide
CID 39129843
2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetic acid
CID 28819374
2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]acetamide
CID 55798738
N-methyl-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 86929464
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetamide
CID 119607540
N-[3-(benzenesulfonamido)phenyl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetamide
CID 46474409
N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetamide
CID 46494595
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetamide
CID 55606036

Frequently Asked Questions

What is the IUPAC name of S-[4-[[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56529514) is S-[4-[[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate is Cc1ccc(-c2nc(CC(=O)Nc3ccc(SC(=O)N(C)C)cc3)cs2)o1.
What is the InChIKey of S-[4-[[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is CTUWPPMXWXYMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-12-4-9-16(25-12)18-21-14(11-26-18)10-17(23)20-13-5-7-15(8-6-13)27-19(24)22(2)3/h4-9,11H,10H2,1-3H3,(H,20,23).
What are the key properties of S-[4-[[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 401.51 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56529514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).