(3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone

C14H11NO2S2 — CID 154058921

IUPAC(3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone
SMILESCc1cc2c(cc1C(=O)c1cccs1)oc(=S)n2C
InChIInChI=1S/C14H11NO2S2/c1-8-6-10-11(17-14(18)15(10)2)7-9(8)13(16)12-4-3-5-19-12/h3-7H,1-2H3
InChIKeyHAMGANPNHPFOMU-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.10
Rot. Bonds2

About (3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone

(3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone (PubChem CID 154058921) has the molecular formula C14H11NO2S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone
PubChem CID154058921
Molecular FormulaC14H11NO2S2
Molecular Weight289.38 g/mol
Exact Mass289.02
IUPAC Name(3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone
SMILESCc1cc2c(cc1C(=O)c1cccs1)oc(=S)n2C
InChIInChI=1S/C14H11NO2S2/c1-8-6-10-11(17-14(18)15(10)2)7-9(8)13(16)12-4-3-5-19-12/h3-7H,1-2H3
InChIKeyHAMGANPNHPFOMU-UHFFFAOYSA-N
XLogP4.10
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone?
The IUPAC name of (3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone (CID 154058921) is (3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone.
What is the SMILES notation for (3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone?
The canonical SMILES for (3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone is Cc1cc2c(cc1C(=O)c1cccs1)oc(=S)n2C.
What is the InChIKey of (3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone?
The InChIKey is HAMGANPNHPFOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S2/c1-8-6-10-11(17-14(18)15(10)2)7-9(8)13(16)12-4-3-5-19-12/h3-7H,1-2H3.
What are the key properties of (3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone?
(3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone has a molecular weight of 289.38 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-2-sulfanylidene-1,3-benzoxazol-6-yl)-thiophen-2-ylmethanone is sourced from PubChem (CID 154058921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).