N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide

C20H17N3O3S3 — CID 24651533

IUPACN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
SMILESCOc1cc2nc(NC(=O)c3ccc(SCc4cscn4)cc3)sc2cc1OC
InChIInChI=1S/C20H17N3O3S3/c1-25-16-7-15-18(8-17(16)26-2)29-20(22-15)23-19(24)12-3-5-14(6-4-12)28-10-13-9-27-11-21-13/h3-9,11H,10H2,1-2H3,(H,22,23,24)
InChIKeyYORBILCPQXLAEA-UHFFFAOYSA-N
MW443.58 g/mol
LogP5.31
Rot. Bonds7

About N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide (PubChem CID 24651533) has the molecular formula C20H17N3O3S3 and a molecular weight of 443.58 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
PubChem CID24651533
Molecular FormulaC20H17N3O3S3
Molecular Weight443.58 g/mol
Exact Mass443.04
IUPAC NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
SMILESCOc1cc2nc(NC(=O)c3ccc(SCc4cscn4)cc3)sc2cc1OC
InChIInChI=1S/C20H17N3O3S3/c1-25-16-7-15-18(8-17(16)26-2)29-20(22-15)23-19(24)12-3-5-14(6-4-12)28-10-13-9-27-11-21-13/h3-9,11H,10H2,1-2H3,(H,22,23,24)
InChIKeyYORBILCPQXLAEA-UHFFFAOYSA-N
XLogP5.31
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.58
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-ethoxybenzamide
CID 7543004
N-(5-methyl-1,3-thiazol-2-yl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 24630692
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7295315
N-(4-fluoro-2-methylphenyl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 24630722
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 17100996
N-(1,3-benzothiazol-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24625322
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 44993377
N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3,4-dimethoxybenzamide
CID 2308587
N-[2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 17273906
methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4250162
N-(4-cyanophenyl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 24630561
N-[4-(difluoromethoxy)phenyl]-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 24630642

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide (CID 24651533) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide is COc1cc2nc(NC(=O)c3ccc(SCc4cscn4)cc3)sc2cc1OC.
What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The InChIKey is YORBILCPQXLAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S3/c1-25-16-7-15-18(8-17(16)26-2)29-20(22-15)23-19(24)12-3-5-14(6-4-12)28-10-13-9-27-11-21-13/h3-9,11H,10H2,1-2H3,(H,22,23,24).
What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide has a molecular weight of 443.58 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 24651533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).