N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-nitrobenzamide

C21H14N4O4S2 — CID 3747081

IUPACN-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14N4O4S2/c26-17-11-13(7-10-15(17)20-23-16-3-1-2-4-18(16)31-20)22-21(30)24-19(27)12-5-8-14(9-6-12)25(28)29/h1-11,26H,(H2,22,24,27,30)
InChIKeyNXQHIKJXLARFSJ-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.70
Rot. Bonds4

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

N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-nitrobenzamide (PubChem CID 3747081) has the molecular formula C21H14N4O4S2 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-nitrobenzamide
PubChem CID3747081
Molecular FormulaC21H14N4O4S2
Molecular Weight450.50 g/mol
Exact Mass450.05
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14N4O4S2/c26-17-11-13(7-10-15(17)20-23-16-3-1-2-4-18(16)31-20)22-21(30)24-19(27)12-5-8-14(9-6-12)25(28)29/h1-11,26H,(H2,22,24,27,30)
InChIKeyNXQHIKJXLARFSJ-UHFFFAOYSA-N
XLogP4.70
TPSA117.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide
CID 2756593
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 3411056
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 137066790
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide
CID 137075432
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 2282153
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
CID 1104009
N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
CID 3470805
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 3530612
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17316306
N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 4602056
N-[2-[3-(1,3-benzothiazol-2-yl)-4-hydroxyanilino]-2-oxoethanethioyl]-4-fluorobenzamide
CID 135799721
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4-dimethoxybenzamide
CID 1363526

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-nitrobenzamide (CID 3747081) is N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-nitrobenzamide is O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-nitrobenzamide?
The InChIKey is NXQHIKJXLARFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O4S2/c26-17-11-13(7-10-15(17)20-23-16-3-1-2-4-18(16)31-20)22-21(30)24-19(27)12-5-8-14(9-6-12)25(28)29/h1-11,26H,(H2,22,24,27,30).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-nitrobenzamide?
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-nitrobenzamide has a molecular weight of 450.50 g/mol, XLogP of 4.70, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 3747081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).