2-formamido-4-methylsulfanyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]butanamide

C16H18F3N3O2S3 — CID 3686055

IUPAC2-formamido-4-methylsulfanyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]butanamide
SMILESCSCCC(NC=O)C(=O)Nc1ccc2nc(SCCC(F)(F)F)sc2c1
InChIInChI=1S/C16H18F3N3O2S3/c1-25-6-4-12(20-9-23)14(24)21-10-2-3-11-13(8-10)27-15(22-11)26-7-5-16(17,18)19/h2-3,8-9,12H,4-7H2,1H3,(H,20,23)(H,21,24)
InChIKeyMMMRUHNYLHBWSX-UHFFFAOYSA-N
MW437.53 g/mol
LogP4.15
Rot. Bonds10

About 2-formamido-4-methylsulfanyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]butanamide

2-formamido-4-methylsulfanyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]butanamide (PubChem CID 3686055) has the molecular formula C16H18F3N3O2S3 and a molecular weight of 437.53 g/mol. Its IUPAC name is 2-formamido-4-methylsulfanyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]butanamide.

Molecular Properties

Compound Name2-formamido-4-methylsulfanyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]butanamide
PubChem CID3686055
Molecular FormulaC16H18F3N3O2S3
Molecular Weight437.53 g/mol
Exact Mass437.05
IUPAC Name2-formamido-4-methylsulfanyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]butanamide
SMILESCSCCC(NC=O)C(=O)Nc1ccc2nc(SCCC(F)(F)F)sc2c1
InChIInChI=1S/C16H18F3N3O2S3/c1-25-6-4-12(20-9-23)14(24)21-10-2-3-11-13(8-10)27-15(22-11)26-7-5-16(17,18)19/h2-3,8-9,12H,4-7H2,1H3,(H,20,23)(H,21,24)
InChIKeyMMMRUHNYLHBWSX-UHFFFAOYSA-N
XLogP4.15
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-2-formamido-4-methylsulfanylbutanamide
CID 3868979
methyl N-[2-oxo-2-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate
CID 3689879
N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide
CID 4584857
2-chloro-4-methylsulfonyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 3809520
2-acetamido-3-(4-fluorophenyl)-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 3845045
N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]formamide
CID 14348930
(2S)-2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide
CID 61179063
ethyl 2-[3-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate
CID 4645054
5-amino-2-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pentanamide
CID 104683865
2-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)hexanamide
CID 60853488
1-methyl-3-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]thiourea
CID 3740552
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]propanamide
CID 3747713

Frequently Asked Questions

What is the IUPAC name of 2-formamido-4-methylsulfanyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]butanamide?
The IUPAC name of 2-formamido-4-methylsulfanyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]butanamide (CID 3686055) is 2-formamido-4-methylsulfanyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]butanamide.
What is the SMILES notation for 2-formamido-4-methylsulfanyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]butanamide?
The canonical SMILES for 2-formamido-4-methylsulfanyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]butanamide is CSCCC(NC=O)C(=O)Nc1ccc2nc(SCCC(F)(F)F)sc2c1.
What is the InChIKey of 2-formamido-4-methylsulfanyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]butanamide?
The InChIKey is MMMRUHNYLHBWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2S3/c1-25-6-4-12(20-9-23)14(24)21-10-2-3-11-13(8-10)27-15(22-11)26-7-5-16(17,18)19/h2-3,8-9,12H,4-7H2,1H3,(H,20,23)(H,21,24).
What are the key properties of 2-formamido-4-methylsulfanyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]butanamide?
2-formamido-4-methylsulfanyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]butanamide has a molecular weight of 437.53 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-4-methylsulfanyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]butanamide is sourced from PubChem (CID 3686055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).