N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide

C21H13N5O2S2 — CID 17274839

IUPACN-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc2nsnc2c1
InChIInChI=1S/C21H13N5O2S2/c27-19(13-6-8-15-16(10-13)26-30-25-15)24-21(29)22-14-7-9-18-17(11-14)23-20(28-18)12-4-2-1-3-5-12/h1-11H,(H2,22,24,27,29)
InChIKeyNVACGUHDQCJTJJ-UHFFFAOYSA-N
MW431.50 g/mol
LogP4.63
Rot. Bonds3

About N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 17274839) has the molecular formula C21H13N5O2S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID17274839
Molecular FormulaC21H13N5O2S2
Molecular Weight431.50 g/mol
Exact Mass431.05
IUPAC NameN-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc2nsnc2c1
InChIInChI=1S/C21H13N5O2S2/c27-19(13-6-8-15-16(10-13)26-30-25-15)24-21(29)22-14-7-9-18-17(11-14)23-20(28-18)12-4-2-1-3-5-12/h1-11H,(H2,22,24,27,29)
InChIKeyNVACGUHDQCJTJJ-UHFFFAOYSA-N
XLogP4.63
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.63
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-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17098774
N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17274838
3-chloro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 1496927
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1496864
N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1340360
2,2-dimethyl-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide
CID 17099835
3-bromo-N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2282156
N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide
CID 1339169
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate
CID 21211901
N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113648
3-nitro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-4-piperidin-1-ylbenzamide
CID 17113753
N-[4-(5-benzamido-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 53356244

Frequently Asked Questions

What is the IUPAC name of N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 17274839) is N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide is O=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc2nsnc2c1.
What is the InChIKey of N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is NVACGUHDQCJTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5O2S2/c27-19(13-6-8-15-16(10-13)26-30-25-15)24-21(29)22-14-7-9-18-17(11-14)23-20(28-18)12-4-2-1-3-5-12/h1-11H,(H2,22,24,27,29).
What are the key properties of N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 17274839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).