3-(1H-pyrrol-2-ylmethylideneamino)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide

C16H13F3N4OS — CID 143516546

IUPAC3-(1H-pyrrol-2-ylmethylideneamino)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide
SMILESO=C(CC/N=C/c1ccc[nH]1)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C16H13F3N4OS/c17-16(18,19)10-3-4-12-13(8-10)25-15(22-12)23-14(24)5-7-20-9-11-2-1-6-21-11/h1-4,6,8-9,21H,5,7H2,(H,22,23,24)/b20-9+
InChIKeyPVOLPDFDWFUNJM-AWQFTUOYSA-N
MW366.37 g/mol
LogP4.09
Rot. Bonds5

About 3-(1H-pyrrol-2-ylmethylideneamino)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide

3-(1H-pyrrol-2-ylmethylideneamino)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide (PubChem CID 143516546) has the molecular formula C16H13F3N4OS and a molecular weight of 366.37 g/mol. Its IUPAC name is 3-(1H-pyrrol-2-ylmethylideneamino)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(1H-pyrrol-2-ylmethylideneamino)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide
PubChem CID143516546
Molecular FormulaC16H13F3N4OS
Molecular Weight366.37 g/mol
Exact Mass366.08
IUPAC Name3-(1H-pyrrol-2-ylmethylideneamino)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide
SMILESO=C(CC/N=C/c1ccc[nH]1)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C16H13F3N4OS/c17-16(18,19)10-3-4-12-13(8-10)25-15(22-12)23-14(24)5-7-20-9-11-2-1-6-21-11/h1-4,6,8-9,21H,5,7H2,(H,22,23,24)/b20-9+
InChIKeyPVOLPDFDWFUNJM-AWQFTUOYSA-N
XLogP4.09
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146255562
1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiourea
CID 87468059
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
1-(2-amino-2-iminoethyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 143516371
4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
CID 119275202
N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxyacetamide
CID 43165023
N-(6-hydroxy-1,3-benzothiazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 143516408
[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate
CID 122625133
N-(6-amino-1,3-benzothiazol-2-yl)-4-methylsulfinylbutanamide
CID 61288878
3-(4-fluorophenyl)-4-oxo-N-[2-oxo-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethyl]phthalazine-1-carboxamide
CID 71719892
N-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 8882895
N-(6-fluoro-1,3-benzothiazol-2-yl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide
CID 171354020

Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrrol-2-ylmethylideneamino)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide?
The IUPAC name of 3-(1H-pyrrol-2-ylmethylideneamino)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide (CID 143516546) is 3-(1H-pyrrol-2-ylmethylideneamino)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide.
What is the SMILES notation for 3-(1H-pyrrol-2-ylmethylideneamino)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide?
The canonical SMILES for 3-(1H-pyrrol-2-ylmethylideneamino)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide is O=C(CC/N=C/c1ccc[nH]1)Nc1nc2ccc(C(F)(F)F)cc2s1.
What is the InChIKey of 3-(1H-pyrrol-2-ylmethylideneamino)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide?
The InChIKey is PVOLPDFDWFUNJM-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H13F3N4OS/c17-16(18,19)10-3-4-12-13(8-10)25-15(22-12)23-14(24)5-7-20-9-11-2-1-6-21-11/h1-4,6,8-9,21H,5,7H2,(H,22,23,24)/b20-9+.
What are the key properties of 3-(1H-pyrrol-2-ylmethylideneamino)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide?
3-(1H-pyrrol-2-ylmethylideneamino)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 366.37 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrrol-2-ylmethylideneamino)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 143516546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).