N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dichloro-2-methoxybenzamide

C18H14Cl2N4O4S — CID 4022295

IUPACN-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dichloro-2-methoxybenzamide
SMILESCOc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1nc2ccc(NC(C)=O)cc2o1
InChIInChI=1S/C18H14Cl2N4O4S/c1-8(25)21-10-3-4-13-14(7-10)28-17(22-13)24-18(29)23-16(26)11-5-9(19)6-12(20)15(11)27-2/h3-7H,1-2H3,(H,21,25)(H2,22,23,24,26,29)
InChIKeyLCMRRMRQSBRVDA-UHFFFAOYSA-N
MW453.31 g/mol
LogP4.23
Rot. Bonds4

About N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dichloro-2-methoxybenzamide

N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dichloro-2-methoxybenzamide (PubChem CID 4022295) has the molecular formula C18H14Cl2N4O4S and a molecular weight of 453.31 g/mol. Its IUPAC name is N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dichloro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dichloro-2-methoxybenzamide
PubChem CID4022295
Molecular FormulaC18H14Cl2N4O4S
Molecular Weight453.31 g/mol
Exact Mass452.01
IUPAC NameN-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dichloro-2-methoxybenzamide
SMILESCOc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1nc2ccc(NC(C)=O)cc2o1
InChIInChI=1S/C18H14Cl2N4O4S/c1-8(25)21-10-3-4-13-14(7-10)28-17(22-13)24-18(29)23-16(26)11-5-9(19)6-12(20)15(11)27-2/h3-7H,1-2H3,(H,21,25)(H2,22,23,24,26,29)
InChIKeyLCMRRMRQSBRVDA-UHFFFAOYSA-N
XLogP4.23
TPSA105.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.31
LogP ≤ 54.23
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

N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-2-chlorobenzamide
CID 3904553
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]naphthalene-1-carboxamide
CID 3983187
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dimethoxybenzamide
CID 3897977
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3-bromo-4-methoxybenzamide
CID 3581247
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 3942706
N-(2-acetamido-1,3-benzoxazol-6-yl)acetamide
CID 952763
3,5-dichloro-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 17314643
N-(6-acetamido-1,3-benzoxazol-2-yl)-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 39380610
3,5-dichloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 137118495
3,5-dichloro-N-[(4-ethylphenyl)carbamothioyl]-2-methoxybenzamide
CID 5068179
3,5-dichloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 137118511
N-[4-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214817

Frequently Asked Questions

What is the IUPAC name of N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dichloro-2-methoxybenzamide?
The IUPAC name of N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dichloro-2-methoxybenzamide (CID 4022295) is N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dichloro-2-methoxybenzamide.
What is the SMILES notation for N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dichloro-2-methoxybenzamide?
The canonical SMILES for N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dichloro-2-methoxybenzamide is COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1nc2ccc(NC(C)=O)cc2o1.
What is the InChIKey of N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dichloro-2-methoxybenzamide?
The InChIKey is LCMRRMRQSBRVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O4S/c1-8(25)21-10-3-4-13-14(7-10)28-17(22-13)24-18(29)23-16(26)11-5-9(19)6-12(20)15(11)27-2/h3-7H,1-2H3,(H,21,25)(H2,22,23,24,26,29).
What are the key properties of N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dichloro-2-methoxybenzamide?
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dichloro-2-methoxybenzamide has a molecular weight of 453.31 g/mol, XLogP of 4.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dichloro-2-methoxybenzamide is sourced from PubChem (CID 4022295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).