N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide

C22H15N5O2S2 — CID 17098774

IUPACN-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5nsnc5c4)cc3)nc2c1
InChIInChI=1S/C22H15N5O2S2/c1-12-2-9-19-18(10-12)24-21(29-19)13-3-6-15(7-4-13)23-22(30)25-20(28)14-5-8-16-17(11-14)27-31-26-16/h2-11H,1H3,(H2,23,25,28,30)
InChIKeyPEVROGHCLFMIPQ-UHFFFAOYSA-N
MW445.53 g/mol
LogP4.93
Rot. Bonds3

About N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 17098774) has the molecular formula C22H15N5O2S2 and a molecular weight of 445.53 g/mol. Its IUPAC name is N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID17098774
Molecular FormulaC22H15N5O2S2
Molecular Weight445.53 g/mol
Exact Mass445.07
IUPAC NameN-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5nsnc5c4)cc3)nc2c1
InChIInChI=1S/C22H15N5O2S2/c1-12-2-9-19-18(10-12)24-21(29-19)13-3-6-15(7-4-13)23-22(30)25-20(28)14-5-8-16-17(11-14)27-31-26-16/h2-11H,1H3,(H2,23,25,28,30)
InChIKeyPEVROGHCLFMIPQ-UHFFFAOYSA-N
XLogP4.93
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 54.93
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-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17274839
3-chloro-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2278747
3-bromo-4-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2281382
2-methyl-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 17099656
N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113600
N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17274838
3-bromo-4-methoxy-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279804
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 2279257
N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17114089
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22779097
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 19631064
3-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 2217577

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 17098774) is N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide is Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5nsnc5c4)cc3)nc2c1.
What is the InChIKey of N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is PEVROGHCLFMIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O2S2/c1-12-2-9-19-18(10-12)24-21(29-19)13-3-6-15(7-4-13)23-22(30)25-20(28)14-5-8-16-17(11-14)27-31-26-16/h2-11H,1H3,(H2,23,25,28,30).
What are the key properties of N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 445.53 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 17098774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).