N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide

C25H20ClN5O4S2 — CID 21169785

IUPACN-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C25H20ClN5O4S2/c26-19-7-5-15(13-17(19)24-28-20-3-1-2-4-22(20)37-24)27-25(36)29-23(32)18-14-16(31(33)34)6-8-21(18)30-9-11-35-12-10-30/h1-8,13-14H,9-12H2,(H2,27,29,32,36)
InChIKeyHSWLRLXAJHZNIA-UHFFFAOYSA-N
MW554.05 g/mol
LogP5.49
Rot. Bonds5

About N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide

N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 21169785) has the molecular formula C25H20ClN5O4S2 and a molecular weight of 554.05 g/mol. Its IUPAC name is N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID21169785
Molecular FormulaC25H20ClN5O4S2
Molecular Weight554.05 g/mol
Exact Mass553.06
IUPAC NameN-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C25H20ClN5O4S2/c26-19-7-5-15(13-17(19)24-28-20-3-1-2-4-22(20)37-24)27-25(36)29-23(32)18-14-16(31(33)34)6-8-21(18)30-9-11-35-12-10-30/h1-8,13-14H,9-12H2,(H2,27,29,32,36)
InChIKeyHSWLRLXAJHZNIA-UHFFFAOYSA-N
XLogP5.49
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.05
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 22780956
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 137066790
N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 4602056
N-[[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 43914551
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23096101
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 21167555
2,5-dichloro-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127237
2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 23096049
N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22781776
2-morpholin-4-yl-5-nitro-N-[[2-(3-phenylquinolin-4-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17333931
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-nitrobenzamide
CID 3747081
N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23097995

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 21169785) is N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide is O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is HSWLRLXAJHZNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O4S2/c26-19-7-5-15(13-17(19)24-28-20-3-1-2-4-22(20)37-24)27-25(36)29-23(32)18-14-16(31(33)34)6-8-21(18)30-9-11-35-12-10-30/h1-8,13-14H,9-12H2,(H2,27,29,32,36).
What are the key properties of N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 554.05 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 21169785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).