N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide

C26H18ClN3O2S2 — CID 4508360

IUPACN-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cccc2c(Cl)cccc12
InChIInChI=1S/C26H18ClN3O2S2/c1-32-22-13-12-15(25-28-20-10-2-3-11-23(20)34-25)14-21(22)29-26(33)30-24(31)18-8-4-7-17-16(18)6-5-9-19(17)27/h2-14H,1H3,(H2,29,30,31,33)
InChIKeyINNLWXQZRFZNNF-UHFFFAOYSA-N
MW504.04 g/mol
LogP6.91
Rot. Bonds4

About N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide

N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide (PubChem CID 4508360) has the molecular formula C26H18ClN3O2S2 and a molecular weight of 504.04 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
PubChem CID4508360
Molecular FormulaC26H18ClN3O2S2
Molecular Weight504.04 g/mol
Exact Mass503.05
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cccc2c(Cl)cccc12
InChIInChI=1S/C26H18ClN3O2S2/c1-32-22-13-12-15(25-28-20-10-2-3-11-23(20)34-25)14-21(22)29-26(33)30-24(31)18-8-4-7-17-16(18)6-5-9-19(17)27/h2-14H,1H3,(H2,29,30,31,33)
InChIKeyINNLWXQZRFZNNF-UHFFFAOYSA-N
XLogP6.91
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.04
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-bromobenzamide
CID 4508519
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 3781166
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 17113970
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 4508674
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide
CID 3744571
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 17316068
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 2281999
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17274677
5-chloro-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17113992
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-chloro-4-(hydroxyamino)benzamide
CID 88990043
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 2214190
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide
CID 2268428

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide (CID 4508360) is N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide is COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cccc2c(Cl)cccc12.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide?
The InChIKey is INNLWXQZRFZNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O2S2/c1-32-22-13-12-15(25-28-20-10-2-3-11-23(20)34-25)14-21(22)29-26(33)30-24(31)18-8-4-7-17-16(18)6-5-9-19(17)27/h2-14H,1H3,(H2,29,30,31,33).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide?
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide has a molecular weight of 504.04 g/mol, XLogP of 6.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide is sourced from PubChem (CID 4508360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).