N-[2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(morpholine-4-carbonyl)benzamide

C26H21ClN4O5S2 — CID 126338624

IUPACN-[2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(morpholine-4-carbonyl)benzamide
SMILESO=C(Nc1ccc2nc(SCc3c(Cl)cccc3[N+](=O)[O-])sc2c1)c1ccccc1C(=O)N1CCOCC1
InChIInChI=1S/C26H21ClN4O5S2/c27-20-6-3-7-22(31(34)35)19(20)15-37-26-29-21-9-8-16(14-23(21)38-26)28-24(32)17-4-1-2-5-18(17)25(33)30-10-12-36-13-11-30/h1-9,14H,10-13,15H2,(H,28,32)
InChIKeyFUIVYUUVWVHMLJ-UHFFFAOYSA-N
MW569.06 g/mol
LogP5.87
Rot. Bonds7

About N-[2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(morpholine-4-carbonyl)benzamide

N-[2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(morpholine-4-carbonyl)benzamide (PubChem CID 126338624) has the molecular formula C26H21ClN4O5S2 and a molecular weight of 569.06 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(morpholine-4-carbonyl)benzamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(morpholine-4-carbonyl)benzamide
PubChem CID126338624
Molecular FormulaC26H21ClN4O5S2
Molecular Weight569.06 g/mol
Exact Mass568.06
IUPAC NameN-[2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(morpholine-4-carbonyl)benzamide
SMILESO=C(Nc1ccc2nc(SCc3c(Cl)cccc3[N+](=O)[O-])sc2c1)c1ccccc1C(=O)N1CCOCC1
InChIInChI=1S/C26H21ClN4O5S2/c27-20-6-3-7-22(31(34)35)19(20)15-37-26-29-21-9-8-16(14-23(21)38-26)28-24(32)17-4-1-2-5-18(17)25(33)30-10-12-36-13-11-30/h1-9,14H,10-13,15H2,(H,28,32)
InChIKeyFUIVYUUVWVHMLJ-UHFFFAOYSA-N
XLogP5.87
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.06
LogP ≤ 55.87
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide
CID 3542038
N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide
CID 23907706
methyl 4-[[2-[[6-[[2-(pyrrolidine-1-carbonyl)benzoyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3317849
N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide
CID 4546732
2-chloro-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127061
N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23940903
2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate
CID 7430883
2-chloro-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1238917
2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid
CID 3134917
2-chloro-N-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264043
2-chloro-N-[2-[1-(3-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23997863
4-tert-butyl-N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1121336

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(morpholine-4-carbonyl)benzamide?
The IUPAC name of N-[2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(morpholine-4-carbonyl)benzamide (CID 126338624) is N-[2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(morpholine-4-carbonyl)benzamide.
What is the SMILES notation for N-[2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(morpholine-4-carbonyl)benzamide?
The canonical SMILES for N-[2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(morpholine-4-carbonyl)benzamide is O=C(Nc1ccc2nc(SCc3c(Cl)cccc3[N+](=O)[O-])sc2c1)c1ccccc1C(=O)N1CCOCC1.
What is the InChIKey of N-[2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(morpholine-4-carbonyl)benzamide?
The InChIKey is FUIVYUUVWVHMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O5S2/c27-20-6-3-7-22(31(34)35)19(20)15-37-26-29-21-9-8-16(14-23(21)38-26)28-24(32)17-4-1-2-5-18(17)25(33)30-10-12-36-13-11-30/h1-9,14H,10-13,15H2,(H,28,32).
What are the key properties of N-[2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(morpholine-4-carbonyl)benzamide?
N-[2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(morpholine-4-carbonyl)benzamide has a molecular weight of 569.06 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(morpholine-4-carbonyl)benzamide is sourced from PubChem (CID 126338624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).