2-[3-(diaminomethylideneamino)propoxy]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide

C24H23N5O3S — CID 45272466

IUPAC2-[3-(diaminomethylideneamino)propoxy]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
SMILESNC(N)=NCCCOc1ccccc1C(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1
InChIInChI=1S/C24H23N5O3S/c25-23(26)27-13-6-14-31-20-10-5-4-9-18(20)22(30)29-24-28-19-12-11-17(15-21(19)33-24)32-16-7-2-1-3-8-16/h1-5,7-12,15H,6,13-14H2,(H4,25,26,27)(H,28,29,30)
InChIKeyQBIFLSAZDLIDGI-UHFFFAOYSA-N
MW461.55 g/mol
LogP4.38
Rot. Bonds9

About 2-[3-(diaminomethylideneamino)propoxy]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide

2-[3-(diaminomethylideneamino)propoxy]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 45272466) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 2-[3-(diaminomethylideneamino)propoxy]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-[3-(diaminomethylideneamino)propoxy]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID45272466
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Name2-[3-(diaminomethylideneamino)propoxy]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
SMILESNC(N)=NCCCOc1ccccc1C(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1
InChIInChI=1S/C24H23N5O3S/c25-23(26)27-13-6-14-31-20-10-5-4-9-18(20)22(30)29-24-28-19-12-11-17(15-21(19)33-24)32-16-7-2-1-3-8-16/h1-5,7-12,15H,6,13-14H2,(H4,25,26,27)(H,28,29,30)
InChIKeyQBIFLSAZDLIDGI-UHFFFAOYSA-N
XLogP4.38
TPSA124.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminopropoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 45267313
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 3536818
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 1346004
2-(3-aminopropoxy)-N-[[4-[3-(diaminomethylideneamino)propoxy]phenyl]methyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 45271552
2-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 18854016
2-(2-fluorophenoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)acetamide
CID 7948442
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 4063508
N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 2090733
N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 4113143
3-cyano-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 7948379
2-oxo-N-(6-phenoxy-1,3-benzothiazol-2-yl)-1H-quinoline-4-carboxamide
CID 7872514
4-acetamido-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 8749066

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diaminomethylideneamino)propoxy]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 2-[3-(diaminomethylideneamino)propoxy]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide (CID 45272466) is 2-[3-(diaminomethylideneamino)propoxy]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 2-[3-(diaminomethylideneamino)propoxy]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 2-[3-(diaminomethylideneamino)propoxy]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide is NC(N)=NCCCOc1ccccc1C(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1.
What is the InChIKey of 2-[3-(diaminomethylideneamino)propoxy]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is QBIFLSAZDLIDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c25-23(26)27-13-6-14-31-20-10-5-4-9-18(20)22(30)29-24-28-19-12-11-17(15-21(19)33-24)32-16-7-2-1-3-8-16/h1-5,7-12,15H,6,13-14H2,(H4,25,26,27)(H,28,29,30).
What are the key properties of 2-[3-(diaminomethylideneamino)propoxy]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide?
2-[3-(diaminomethylideneamino)propoxy]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 461.55 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diaminomethylideneamino)propoxy]-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 45272466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).