N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-iodobenzamide

C23H18IN3O3S — CID 137066979

IUPACN-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-iodobenzamide
SMILESCCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(I)cc4)ccc3O)nc2c1
InChIInChI=1S/C23H18IN3O3S/c1-2-13-3-10-20-18(11-13)26-22(30-20)17-12-16(8-9-19(17)28)25-23(31)27-21(29)14-4-6-15(24)7-5-14/h3-12,28H,2H2,1H3,(H2,25,27,29,31)
InChIKeyYWVWXGLBOCMBID-UHFFFAOYSA-N
MW543.39 g/mol
LogP5.49
Rot. Bonds4

About N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-iodobenzamide

N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-iodobenzamide (PubChem CID 137066979) has the molecular formula C23H18IN3O3S and a molecular weight of 543.39 g/mol. Its IUPAC name is N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-iodobenzamide
PubChem CID137066979
Molecular FormulaC23H18IN3O3S
Molecular Weight543.39 g/mol
Exact Mass543.01
IUPAC NameN-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-iodobenzamide
SMILESCCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(I)cc4)ccc3O)nc2c1
InChIInChI=1S/C23H18IN3O3S/c1-2-13-3-10-20-18(11-13)26-22(30-20)17-12-16(8-9-19(17)28)25-23(31)27-21(29)14-4-6-15(24)7-5-14/h3-12,28H,2H2,1H3,(H2,25,27,29,31)
InChIKeyYWVWXGLBOCMBID-UHFFFAOYSA-N
XLogP5.49
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.39
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-N-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17315194
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 137118515
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]propanamide
CID 137156685
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 135718017
3-ethoxy-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide
CID 135718104
5-(4-bromophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]furan-2-carboxamide
CID 137066986
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 135775773
5-chloro-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 135775887
4-fluoro-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1336021
(E)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 135718113
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 135718019
N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethylbenzamide
CID 17114066

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-iodobenzamide?
The IUPAC name of N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-iodobenzamide (CID 137066979) is N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-iodobenzamide.
What is the SMILES notation for N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-iodobenzamide?
The canonical SMILES for N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-iodobenzamide is CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(I)cc4)ccc3O)nc2c1.
What is the InChIKey of N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-iodobenzamide?
The InChIKey is YWVWXGLBOCMBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18IN3O3S/c1-2-13-3-10-20-18(11-13)26-22(30-20)17-12-16(8-9-19(17)28)25-23(31)27-21(29)14-4-6-15(24)7-5-14/h3-12,28H,2H2,1H3,(H2,25,27,29,31).
What are the key properties of N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-iodobenzamide?
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-iodobenzamide has a molecular weight of 543.39 g/mol, XLogP of 5.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-iodobenzamide is sourced from PubChem (CID 137066979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).