N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-chloronaphthalene-1-carboxamide

C25H17ClN2OS — CID 3915193

IUPACN-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-chloronaphthalene-1-carboxamide
SMILESO=C(NCc1ccc(-c2nc3ccccc3s2)cc1)c1cccc2c(Cl)cccc12
InChIInChI=1S/C25H17ClN2OS/c26-21-8-4-5-18-19(21)6-3-7-20(18)24(29)27-15-16-11-13-17(14-12-16)25-28-22-9-1-2-10-23(22)30-25/h1-14H,15H2,(H,27,29)
InChIKeyFBOAQNXYEISNNH-UHFFFAOYSA-N
MW428.94 g/mol
LogP6.70
Rot. Bonds4

About N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-chloronaphthalene-1-carboxamide

N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-chloronaphthalene-1-carboxamide (PubChem CID 3915193) has the molecular formula C25H17ClN2OS and a molecular weight of 428.94 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-chloronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-chloronaphthalene-1-carboxamide
PubChem CID3915193
Molecular FormulaC25H17ClN2OS
Molecular Weight428.94 g/mol
Exact Mass428.08
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-chloronaphthalene-1-carboxamide
SMILESO=C(NCc1ccc(-c2nc3ccccc3s2)cc1)c1cccc2c(Cl)cccc12
InChIInChI=1S/C25H17ClN2OS/c26-21-8-4-5-18-19(21)6-3-7-20(18)24(29)27-15-16-11-13-17(14-12-16)25-28-22-9-1-2-10-23(22)30-25/h1-14H,15H2,(H,27,29)
InChIKeyFBOAQNXYEISNNH-UHFFFAOYSA-N
XLogP6.70
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.94
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 17113970
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide
CID 3439806
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-2,5-dichlorobenzamide
CID 4044248
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]pyridine-3-carboxamide
CID 974236
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 4508360
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 5140843
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]acetamide
CID 7706771
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide
CID 2268428
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-naphthalen-2-yloxyacetamide
CID 3492633
5-chloro-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17113992
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17316324
N-benzyl-2-(2-phenyl-1,3-benzothiazol-5-yl)acetamide
CID 1069055

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-chloronaphthalene-1-carboxamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-chloronaphthalene-1-carboxamide (CID 3915193) is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-chloronaphthalene-1-carboxamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-chloronaphthalene-1-carboxamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-chloronaphthalene-1-carboxamide is O=C(NCc1ccc(-c2nc3ccccc3s2)cc1)c1cccc2c(Cl)cccc12.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-chloronaphthalene-1-carboxamide?
The InChIKey is FBOAQNXYEISNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2OS/c26-21-8-4-5-18-19(21)6-3-7-20(18)24(29)27-15-16-11-13-17(14-12-16)25-28-22-9-1-2-10-23(22)30-25/h1-14H,15H2,(H,27,29).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-chloronaphthalene-1-carboxamide?
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-chloronaphthalene-1-carboxamide has a molecular weight of 428.94 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-chloronaphthalene-1-carboxamide is sourced from PubChem (CID 3915193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).