N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide

C16H12FN3O2S2 — CID 1396368

IUPACN-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C16H12FN3O2S2/c1-22-11-5-2-9(3-6-11)14(21)19-15(23)20-16-18-12-7-4-10(17)8-13(12)24-16/h2-8H,1H3,(H2,18,19,20,21,23)
InChIKeyDNDFTKVGBYZNHU-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.57
Rot. Bonds3

About N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide

N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide (PubChem CID 1396368) has the molecular formula C16H12FN3O2S2 and a molecular weight of 361.42 g/mol. Its IUPAC name is N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide
PubChem CID1396368
Molecular FormulaC16H12FN3O2S2
Molecular Weight361.42 g/mol
Exact Mass361.04
IUPAC NameN-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C16H12FN3O2S2/c1-22-11-5-2-9(3-6-11)14(21)19-15(23)20-16-18-12-7-4-10(17)8-13(12)24-16/h2-8H,1H3,(H2,18,19,20,21,23)
InChIKeyDNDFTKVGBYZNHU-UHFFFAOYSA-N
XLogP3.57
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-Benzothiazol-2-YL)-4-methoxybenzamide
CID 675912
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
4-Methoxy-N-(4-phenyl-2-thiazolyl)benzamide
CID 668712
2-Hydroxy-N-(6-methoxy-benzothiazol-2-yl)-benzamide
CID 782771
N-(1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 669445
N-(1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 708625
2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 748071
4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 750191
N-(1,3-benzothiazol-2-yl)-2,4-dimethoxybenzamide
CID 788928
N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 718830
2-Propenamide, 2-cyano-N-(6-methoxy-2-benzothiazolyl)-3-phenyl-
CID 5469111
3-(6-Methoxy-1,3-benzothiazol-2-YL)-1-[2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinolin-4-YL]urea
CID 20924372

Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide?
The IUPAC name of N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide (CID 1396368) is N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2nc3ccc(F)cc3s2)cc1.
What is the InChIKey of N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide?
The InChIKey is DNDFTKVGBYZNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O2S2/c1-22-11-5-2-9(3-6-11)14(21)19-15(23)20-16-18-12-7-4-10(17)8-13(12)24-16/h2-8H,1H3,(H2,18,19,20,21,23).
What are the key properties of N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide?
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide has a molecular weight of 361.42 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 1396368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).