N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxy-N-methylanilino)sulfanylbenzamide

C23H21N3O3S2 — CID 139506275

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxy-N-methylanilino)sulfanylbenzamide
SMILESCOc1ccc(N(C)Sc2ccc(C(=O)Nc3nc4ccc(OC)cc4s3)cc2)cc1
InChIInChI=1S/C23H21N3O3S2/c1-26(16-6-8-17(28-2)9-7-16)31-19-11-4-15(5-12-19)22(27)25-23-24-20-13-10-18(29-3)14-21(20)30-23/h4-14H,1-3H3,(H,24,25,27)
InChIKeyVHNKVOZGCGFJAN-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.71
Rot. Bonds7

About N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxy-N-methylanilino)sulfanylbenzamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxy-N-methylanilino)sulfanylbenzamide (PubChem CID 139506275) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxy-N-methylanilino)sulfanylbenzamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxy-N-methylanilino)sulfanylbenzamide
PubChem CID139506275
Molecular FormulaC23H21N3O3S2
Molecular Weight451.57 g/mol
Exact Mass451.10
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxy-N-methylanilino)sulfanylbenzamide
SMILESCOc1ccc(N(C)Sc2ccc(C(=O)Nc3nc4ccc(OC)cc4s3)cc2)cc1
InChIInChI=1S/C23H21N3O3S2/c1-26(16-6-8-17(28-2)9-7-16)31-19-11-4-15(5-12-19)22(27)25-23-24-20-13-10-18(29-3)14-21(20)30-23/h4-14H,1-3H3,(H,24,25,27)
InChIKeyVHNKVOZGCGFJAN-UHFFFAOYSA-N
XLogP5.71
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)benzamide
CID 3515602
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyl]benzamide
CID 91335241
4-(dimethylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 1356009
4-(4-methoxy-N-methylanilino)sulfanyl-N-(3-methoxyphenyl)benzamide
CID 139505953
4-(dimethylamino)-N'-(6-methoxy-1,3-benzothiazol-2-yl)benzohydrazide
CID 43953148
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
4-(dimethylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 3598330
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-pyrrol-1-ylbenzamide
CID 24564408
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 142948743
N-(6-methoxy-1,3-benzothiazol-2-yl)-6-methylpyridine-3-carboxamide
CID 18147913
6-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 17395023

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxy-N-methylanilino)sulfanylbenzamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxy-N-methylanilino)sulfanylbenzamide (CID 139506275) is N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxy-N-methylanilino)sulfanylbenzamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxy-N-methylanilino)sulfanylbenzamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxy-N-methylanilino)sulfanylbenzamide is COc1ccc(N(C)Sc2ccc(C(=O)Nc3nc4ccc(OC)cc4s3)cc2)cc1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxy-N-methylanilino)sulfanylbenzamide?
The InChIKey is VHNKVOZGCGFJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c1-26(16-6-8-17(28-2)9-7-16)31-19-11-4-15(5-12-19)22(27)25-23-24-20-13-10-18(29-3)14-21(20)30-23/h4-14H,1-3H3,(H,24,25,27).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxy-N-methylanilino)sulfanylbenzamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxy-N-methylanilino)sulfanylbenzamide has a molecular weight of 451.57 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxy-N-methylanilino)sulfanylbenzamide is sourced from PubChem (CID 139506275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).