N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-4-methyl-3-nitrobenzamide

C22H14Cl2N4O3S2 — CID 3598133

IUPACN-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)c(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C22H14Cl2N4O3S2/c1-11-6-7-12(8-18(11)28(30)31)20(29)27-22(32)26-17-9-13(14(23)10-15(17)24)21-25-16-4-2-3-5-19(16)33-21/h2-10H,1H3,(H2,26,27,29,32)
InChIKeyLHDSYBNHYIBHBF-UHFFFAOYSA-N
MW517.42 g/mol
LogP6.61
Rot. Bonds4

About N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-4-methyl-3-nitrobenzamide

N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-4-methyl-3-nitrobenzamide (PubChem CID 3598133) has the molecular formula C22H14Cl2N4O3S2 and a molecular weight of 517.42 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
PubChem CID3598133
Molecular FormulaC22H14Cl2N4O3S2
Molecular Weight517.42 g/mol
Exact Mass515.99
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)c(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C22H14Cl2N4O3S2/c1-11-6-7-12(8-18(11)28(30)31)20(29)27-22(32)26-17-9-13(14(23)10-15(17)24)21-25-16-4-2-3-5-19(16)33-21/h2-10H,1H3,(H2,26,27,29,32)
InChIKeyLHDSYBNHYIBHBF-UHFFFAOYSA-N
XLogP6.61
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.42
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
CID 4651005
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3618448
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 17114760
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-chloro-3-nitrobenzamide
CID 22781658
N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22782740
N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 22775384
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]benzamide
CID 4210852
N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17314780
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 4508674
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 2281999
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chloro-3-nitrobenzamide
CID 3668346

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-4-methyl-3-nitrobenzamide (CID 3598133) is N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)c(Cl)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-4-methyl-3-nitrobenzamide?
The InChIKey is LHDSYBNHYIBHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N4O3S2/c1-11-6-7-12(8-18(11)28(30)31)20(29)27-22(32)26-17-9-13(14(23)10-15(17)24)21-25-16-4-2-3-5-19(16)33-21/h2-10H,1H3,(H2,26,27,29,32).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-4-methyl-3-nitrobenzamide?
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-4-methyl-3-nitrobenzamide has a molecular weight of 517.42 g/mol, XLogP of 6.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 3598133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).