N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide

C26H18Cl3N5O3S — CID 17315299

IUPACN-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)cc3n2)cc1Cl
InChIInChI=1S/C26H18Cl3N5O3S/c1-13-9-20-21(33-34(32-20)15-4-6-23(36-2)18(29)11-15)12-19(13)30-26(38)31-25(35)24-8-7-22(37-24)14-3-5-16(27)17(28)10-14/h3-12H,1-2H3,(H2,30,31,35,38)
InChIKeyCKNBKJUNHXEWMD-UHFFFAOYSA-N
MW586.89 g/mol
LogP7.08
Rot. Bonds5

About N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide

N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (PubChem CID 17315299) has the molecular formula C26H18Cl3N5O3S and a molecular weight of 586.89 g/mol. Its IUPAC name is N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
PubChem CID17315299
Molecular FormulaC26H18Cl3N5O3S
Molecular Weight586.89 g/mol
Exact Mass585.02
IUPAC NameN-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)cc3n2)cc1Cl
InChIInChI=1S/C26H18Cl3N5O3S/c1-13-9-20-21(33-34(32-20)15-4-6-23(36-2)18(29)11-15)12-19(13)30-26(38)31-25(35)24-8-7-22(37-24)14-3-5-16(27)17(28)10-14/h3-12H,1-2H3,(H2,30,31,35,38)
InChIKeyCKNBKJUNHXEWMD-UHFFFAOYSA-N
XLogP7.08
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.89
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 1344053
5-(3-chlorophenyl)-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 17115239
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17316976
N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17314404
N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5030952
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(2-chloro-4-methylphenoxy)acetamide
CID 23992403
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 23960748
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 1334038
3,6-dichloro-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3965646
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 23961305
2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide
CID 23821651
5-(3,4-dichlorophenyl)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 17103821

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (CID 17315299) is N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)cc3n2)cc1Cl.
What is the InChIKey of N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The InChIKey is CKNBKJUNHXEWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl3N5O3S/c1-13-9-20-21(33-34(32-20)15-4-6-23(36-2)18(29)11-15)12-19(13)30-26(38)31-25(35)24-8-7-22(37-24)14-3-5-16(27)17(28)10-14/h3-12H,1-2H3,(H2,30,31,35,38).
What are the key properties of N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide has a molecular weight of 586.89 g/mol, XLogP of 7.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17315299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).