N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide

C15H8FN5OS3 — CID 2033808

IUPACN-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1ccc2nsnc2c1
InChIInChI=1S/C15H8FN5OS3/c16-8-2-4-10-12(6-8)24-15(17-10)19-14(23)18-13(22)7-1-3-9-11(5-7)21-25-20-9/h1-6H,(H2,17,18,19,22,23)
InChIKeyVOHKFCGZJWVQIM-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.57
Rot. Bonds2

About N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 2033808) has the molecular formula C15H8FN5OS3 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID2033808
Molecular FormulaC15H8FN5OS3
Molecular Weight389.46 g/mol
Exact Mass388.99
IUPAC NameN-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1ccc2nsnc2c1
InChIInChI=1S/C15H8FN5OS3/c16-8-2-4-10-12(6-8)24-15(17-10)19-14(23)18-13(22)7-1-3-9-11(5-7)21-25-20-9/h1-6H,(H2,17,18,19,22,23)
InChIKeyVOHKFCGZJWVQIM-UHFFFAOYSA-N
XLogP3.57
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-2,1,3-benzothiadiazole-5-carboxamide
CID 17313422
4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19629220
2,4-dichloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1391844
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide
CID 953520
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide
CID 1421918
N-(6-bromo-1,3-benzothiazol-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
CID 121082888
2-chloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methylbenzamide
CID 1396408
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17104527
4-fluoro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3542044
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide
CID 3909142
N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 2996365
3-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 5134910

Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 2033808) is N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide is O=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1ccc2nsnc2c1.
What is the InChIKey of N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is VOHKFCGZJWVQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8FN5OS3/c16-8-2-4-10-12(6-8)24-15(17-10)19-14(23)18-13(22)7-1-3-9-11(5-7)21-25-20-9/h1-6H,(H2,17,18,19,22,23).
What are the key properties of N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 389.46 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 2033808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).