S-(1,3-benzoxazol-2-yl) 4-methoxybenzenecarbothioate

C15H11NO3S — CID 804062

IUPACS-(1,3-benzoxazol-2-yl) 4-methoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)Sc2nc3ccccc3o2)cc1
InChIInChI=1S/C15H11NO3S/c1-18-11-8-6-10(7-9-11)14(17)20-15-16-12-4-2-3-5-13(12)19-15/h2-9H,1H3
InChIKeyGQQPWAVBSMTGCZ-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.77
Rot. Bonds3

About S-(1,3-benzoxazol-2-yl) 4-methoxybenzenecarbothioate

S-(1,3-benzoxazol-2-yl) 4-methoxybenzenecarbothioate (PubChem CID 804062) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is S-(1,3-benzoxazol-2-yl) 4-methoxybenzenecarbothioate.

Molecular Properties

Compound NameS-(1,3-benzoxazol-2-yl) 4-methoxybenzenecarbothioate
PubChem CID804062
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC NameS-(1,3-benzoxazol-2-yl) 4-methoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)Sc2nc3ccccc3o2)cc1
InChIInChI=1S/C15H11NO3S/c1-18-11-8-6-10(7-9-11)14(17)20-15-16-12-4-2-3-5-13(12)19-15/h2-9H,1H3
InChIKeyGQQPWAVBSMTGCZ-UHFFFAOYSA-N
XLogP3.77
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-(1,3-benzoxazol-2-yl) benzenecarbothioate
CID 794341
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid
CID 8705557
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxyphenyl)prop-2-enoate
CID 8705642
N-(1,3-benzoxazol-2-ylmethyl)-4-methoxybenzamide
CID 110711644
(E)-1-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 170694508
S-pyridin-2-yl 4-methoxybenzenecarbothioate
CID 5097621
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanamine
CID 64650543
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 8705641
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-methoxybenzohydrazide
CID 9471492
4-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-N-(4-methoxyphenyl)benzamide
CID 154732458
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 124658030
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid
CID 70435645

Frequently Asked Questions

What is the IUPAC name of S-(1,3-benzoxazol-2-yl) 4-methoxybenzenecarbothioate?
The IUPAC name of S-(1,3-benzoxazol-2-yl) 4-methoxybenzenecarbothioate (CID 804062) is S-(1,3-benzoxazol-2-yl) 4-methoxybenzenecarbothioate.
What is the SMILES notation for S-(1,3-benzoxazol-2-yl) 4-methoxybenzenecarbothioate?
The canonical SMILES for S-(1,3-benzoxazol-2-yl) 4-methoxybenzenecarbothioate is COc1ccc(C(=O)Sc2nc3ccccc3o2)cc1.
What is the InChIKey of S-(1,3-benzoxazol-2-yl) 4-methoxybenzenecarbothioate?
The InChIKey is GQQPWAVBSMTGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c1-18-11-8-6-10(7-9-11)14(17)20-15-16-12-4-2-3-5-13(12)19-15/h2-9H,1H3.
What are the key properties of S-(1,3-benzoxazol-2-yl) 4-methoxybenzenecarbothioate?
S-(1,3-benzoxazol-2-yl) 4-methoxybenzenecarbothioate has a molecular weight of 285.32 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,3-benzoxazol-2-yl) 4-methoxybenzenecarbothioate is sourced from PubChem (CID 804062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).