2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

C30H19N3O4S3 — CID 126000235

IUPAC2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
SMILESCc1ccccc1C(=O)Nc1ccc2nc(Sc3ccc(/C=C4\Sc5ccccc5C4=O)cc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C30H19N3O4S3/c1-17-6-2-3-7-20(17)29(35)31-19-11-12-22-26(16-19)40-30(32-22)39-25-13-10-18(14-23(25)33(36)37)15-27-28(34)21-8-4-5-9-24(21)38-27/h2-16H,1H3,(H,31,35)/b27-15-
InChIKeyWKKGUFYICQJWAM-DICXZTSXSA-N
MW581.70 g/mol
LogP8.25
Rot. Bonds6

About 2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 126000235) has the molecular formula C30H19N3O4S3 and a molecular weight of 581.70 g/mol. Its IUPAC name is 2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
PubChem CID126000235
Molecular FormulaC30H19N3O4S3
Molecular Weight581.70 g/mol
Exact Mass581.05
IUPAC Name2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
SMILESCc1ccccc1C(=O)Nc1ccc2nc(Sc3ccc(/C=C4\Sc5ccccc5C4=O)cc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C30H19N3O4S3/c1-17-6-2-3-7-20(17)29(35)31-19-11-12-22-26(16-19)40-30(32-22)39-25-13-10-18(14-23(25)33(36)37)15-27-28(34)21-8-4-5-9-24(21)38-27/h2-16H,1H3,(H,31,35)/b27-15-
InChIKeyWKKGUFYICQJWAM-DICXZTSXSA-N
XLogP8.25
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of 2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 126000235) is 2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for 2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is Cc1ccccc1C(=O)Nc1ccc2nc(Sc3ccc(/C=C4\Sc5ccccc5C4=O)cc3[N+](=O)[O-])sc2c1.
What is the InChIKey of 2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is WKKGUFYICQJWAM-DICXZTSXSA-N. The full InChI is InChI=1S/C30H19N3O4S3/c1-17-6-2-3-7-20(17)29(35)31-19-11-12-22-26(16-19)40-30(32-22)39-25-13-10-18(14-23(25)33(36)37)15-27-28(34)21-8-4-5-9-24(21)38-27/h2-16H,1H3,(H,31,35)/b27-15-.
What are the key properties of 2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 581.70 g/mol, XLogP of 8.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 126000235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).