3,6-dichloro-N-[[3-hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide

C24H15Cl2N3O3S2 — CID 4239698

IUPAC3,6-dichloro-N-[[3-hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3O)nc2c1
InChIInChI=1S/C24H15Cl2N3O3S2/c1-11-2-7-18-16(8-11)28-23(32-18)14-6-4-13(10-17(14)30)27-24(33)29-22(31)21-20(26)15-5-3-12(25)9-19(15)34-21/h2-10,30H,1H3,(H2,27,29,31,33)
InChIKeyLRCHJHDXIMCCEF-UHFFFAOYSA-N
MW528.44 g/mol
LogP7.16
Rot. Bonds3

About 3,6-dichloro-N-[[3-hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[[3-hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 4239698) has the molecular formula C24H15Cl2N3O3S2 and a molecular weight of 528.44 g/mol. Its IUPAC name is 3,6-dichloro-N-[[3-hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[[3-hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID4239698
Molecular FormulaC24H15Cl2N3O3S2
Molecular Weight528.44 g/mol
Exact Mass526.99
IUPAC Name3,6-dichloro-N-[[3-hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3O)nc2c1
InChIInChI=1S/C24H15Cl2N3O3S2/c1-11-2-7-18-16(8-11)28-23(32-18)14-6-4-13(10-17(14)30)27-24(33)29-22(31)21-20(26)15-5-3-12(25)9-19(15)34-21/h2-10,30H,1H3,(H2,27,29,31,33)
InChIKeyLRCHJHDXIMCCEF-UHFFFAOYSA-N
XLogP7.16
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,6-dichloro-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17316394
2,5-dichloro-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide
CID 135775787
3-chloro-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1496933
3,6-dichloro-N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 54859766
3,6-dichloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3894000
3,6-dichloro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 3898715
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 5038719
N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 3961481
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 3884121
3,6-dichloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 5173058
3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3939700
4-bromo-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 137066906

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[[3-hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[[3-hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide (CID 4239698) is 3,6-dichloro-N-[[3-hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[[3-hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[[3-hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide is Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3O)nc2c1.
What is the InChIKey of 3,6-dichloro-N-[[3-hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is LRCHJHDXIMCCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2N3O3S2/c1-11-2-7-18-16(8-11)28-23(32-18)14-6-4-13(10-17(14)30)27-24(33)29-22(31)21-20(26)15-5-3-12(25)9-19(15)34-21/h2-10,30H,1H3,(H2,27,29,31,33).
What are the key properties of 3,6-dichloro-N-[[3-hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[[3-hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 528.44 g/mol, XLogP of 7.16, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[[3-hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4239698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).