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

C15H8Cl2FN3OS2 — CID 1391844

IUPAC2,4-dichloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H8Cl2FN3OS2/c16-7-1-3-9(10(17)5-7)13(22)20-14(23)21-15-19-11-4-2-8(18)6-12(11)24-15/h1-6H,(H2,19,20,21,22,23)
InChIKeyIPQMLACMHFBTLG-UHFFFAOYSA-N
MW400.29 g/mol
LogP4.87
Rot. Bonds2

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

2,4-dichloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (PubChem CID 1391844) has the molecular formula C15H8Cl2FN3OS2 and a molecular weight of 400.29 g/mol. Its IUPAC name is 2,4-dichloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
PubChem CID1391844
Molecular FormulaC15H8Cl2FN3OS2
Molecular Weight400.29 g/mol
Exact Mass398.95
IUPAC Name2,4-dichloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H8Cl2FN3OS2/c16-7-1-3-9(10(17)5-7)13(22)20-14(23)21-15-19-11-4-2-8(18)6-12(11)24-15/h1-6H,(H2,19,20,21,22,23)
InChIKeyIPQMLACMHFBTLG-UHFFFAOYSA-N
XLogP4.87
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4-dichloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methylbenzamide
CID 1396408
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide
CID 1421918
2,4-dichloro-N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]benzamide
CID 90601822
N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-chloro-4-methylbenzamide
CID 4995122
N-[6-[(2,4-dichlorobenzoyl)carbamothioylamino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 17127453
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 2033808
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide
CID 953520
2,4-dichloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 979290
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide
CID 3909142
2-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-fluorobenzamide
CID 43989658
(2S)-2-(2,4-dichlorophenoxy)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 2204293
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 4019399

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (CID 1391844) is 2,4-dichloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is O=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is IPQMLACMHFBTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2FN3OS2/c16-7-1-3-9(10(17)5-7)13(22)20-14(23)21-15-19-11-4-2-8(18)6-12(11)24-15/h1-6H,(H2,19,20,21,22,23).
What are the key properties of 2,4-dichloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
2,4-dichloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 400.29 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 1391844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).