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

C19H16FN5O4S2 — CID 17104527

IUPACN-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESO=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H16FN5O4S2/c20-12-2-3-13-16(10-12)31-19(21-13)23-18(30)22-17(26)11-1-4-14(15(9-11)25(27)28)24-5-7-29-8-6-24/h1-4,9-10H,5-8H2,(H2,21,22,23,26,30)
InChIKeyJOWQHCOWHDNHMJ-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.31
Rot. Bonds4

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

N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 17104527) has the molecular formula C19H16FN5O4S2 and a molecular weight of 461.50 g/mol. Its IUPAC name is N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID17104527
Molecular FormulaC19H16FN5O4S2
Molecular Weight461.50 g/mol
Exact Mass461.06
IUPAC NameN-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESO=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H16FN5O4S2/c20-12-2-3-13-16(10-12)31-19(21-13)23-18(30)22-17(26)11-1-4-14(15(9-11)25(27)28)24-5-7-29-8-6-24/h1-4,9-10H,5-8H2,(H2,21,22,23,26,30)
InChIKeyJOWQHCOWHDNHMJ-UHFFFAOYSA-N
XLogP3.31
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17115047
4-fluoro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3542044
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 137066790
4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 22779209
4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19629220
N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17314780
4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778841
N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17113804
N-[(3-acetylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22778793
4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17103487
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 2033808
N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 54860042

Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 17104527) is N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is O=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is JOWQHCOWHDNHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O4S2/c20-12-2-3-13-16(10-12)31-19(21-13)23-18(30)22-17(26)11-1-4-14(15(9-11)25(27)28)24-5-7-29-8-6-24/h1-4,9-10H,5-8H2,(H2,21,22,23,26,30).
What are the key properties of N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 461.50 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 17104527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).