N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide

C16H11ClFN3O2S2 — CID 3909142

IUPACN-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide
SMILESCOc1cc2sc(NC(=S)NC(=O)c3ccc(F)cc3)nc2cc1Cl
InChIInChI=1S/C16H11ClFN3O2S2/c1-23-12-7-13-11(6-10(12)17)19-16(25-13)21-15(24)20-14(22)8-2-4-9(18)5-3-8/h2-7H,1H3,(H2,19,20,21,22,24)
InChIKeyJDWKQOIPCFFYBM-UHFFFAOYSA-N
MW395.87 g/mol
LogP4.22
Rot. Bonds3

About N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide

N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide (PubChem CID 3909142) has the molecular formula C16H11ClFN3O2S2 and a molecular weight of 395.87 g/mol. Its IUPAC name is N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide
PubChem CID3909142
Molecular FormulaC16H11ClFN3O2S2
Molecular Weight395.87 g/mol
Exact Mass395.00
IUPAC NameN-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide
SMILESCOc1cc2sc(NC(=S)NC(=O)c3ccc(F)cc3)nc2cc1Cl
InChIInChI=1S/C16H11ClFN3O2S2/c1-23-12-7-13-11(6-10(12)17)19-16(25-13)21-15(24)20-14(22)8-2-4-9(18)5-3-8/h2-7H,1H3,(H2,19,20,21,22,24)
InChIKeyJDWKQOIPCFFYBM-UHFFFAOYSA-N
XLogP4.22
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 54.22
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-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3332338
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide
CID 3340646
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17313422
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 17100996
N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide
CID 1139259
4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19629220
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3161344
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 952889
4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 40614068
3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide
CID 3903778
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 5188000
N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide
CID 17100377

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide?
The IUPAC name of N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide (CID 3909142) is N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide.
What is the SMILES notation for N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide?
The canonical SMILES for N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide is COc1cc2sc(NC(=S)NC(=O)c3ccc(F)cc3)nc2cc1Cl.
What is the InChIKey of N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide?
The InChIKey is JDWKQOIPCFFYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3O2S2/c1-23-12-7-13-11(6-10(12)17)19-16(25-13)21-15(24)20-14(22)8-2-4-9(18)5-3-8/h2-7H,1H3,(H2,19,20,21,22,24).
What are the key properties of N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide?
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide has a molecular weight of 395.87 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide is sourced from PubChem (CID 3909142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).