N-ethoxy-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide

C15H15N3O3S2 — CID 3982998

IUPACN-ethoxy-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
SMILESCCONC(=O)c1csc(CSc2nc3c(C)cccc3o2)n1
InChIInChI=1S/C15H15N3O3S2/c1-3-20-18-14(19)10-7-22-12(16-10)8-23-15-17-13-9(2)5-4-6-11(13)21-15/h4-7H,3,8H2,1-2H3,(H,18,19)
InChIKeyIFXYOQMSUQDSEB-UHFFFAOYSA-N
MW349.44 g/mol
LogP3.57
Rot. Bonds6

About N-ethoxy-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide

N-ethoxy-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide (PubChem CID 3982998) has the molecular formula C15H15N3O3S2 and a molecular weight of 349.44 g/mol. Its IUPAC name is N-ethoxy-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-ethoxy-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
PubChem CID3982998
Molecular FormulaC15H15N3O3S2
Molecular Weight349.44 g/mol
Exact Mass349.06
IUPAC NameN-ethoxy-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
SMILESCCONC(=O)c1csc(CSc2nc3c(C)cccc3o2)n1
InChIInChI=1S/C15H15N3O3S2/c1-3-20-18-14(19)10-7-22-12(16-10)8-23-15-17-13-9(2)5-4-6-11(13)21-15/h4-7H,3,8H2,1-2H3,(H,18,19)
InChIKeyIFXYOQMSUQDSEB-UHFFFAOYSA-N
XLogP3.57
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 4990452
2-methyl-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 131896751
3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-propan-2-ylbenzamide
CID 811225
N-[(2R)-butan-2-yl]-4-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzamide
CID 7493434
2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 1200749
N-(2-methoxyethyl)-5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 42771845
N-ethoxy-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 18169105
2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 1200755
N-ethoxy-2-[[4-(2-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3420422
N-[(4-fluorophenyl)methyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 5176726
dimethyl-[2-[[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]ethyl]azanium
CID 7328120
N-ethoxy-5-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 4039834

Frequently Asked Questions

What is the IUPAC name of N-ethoxy-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-ethoxy-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide (CID 3982998) is N-ethoxy-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-ethoxy-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-ethoxy-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide is CCONC(=O)c1csc(CSc2nc3c(C)cccc3o2)n1.
What is the InChIKey of N-ethoxy-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is IFXYOQMSUQDSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S2/c1-3-20-18-14(19)10-7-22-12(16-10)8-23-15-17-13-9(2)5-4-6-11(13)21-15/h4-7H,3,8H2,1-2H3,(H,18,19).
What are the key properties of N-ethoxy-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?
N-ethoxy-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 349.44 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3982998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).