(12Z)-9-oxa-10-thia-11-azatetracyclo[12.8.0.03,8.015,20]docosa-1(14),3,5,7,12,15,17,19,21-nonaene

C19H15NOS — CID 143802601

IUPAC(12Z)-9-oxa-10-thia-11-azatetracyclo[12.8.0.03,8.015,20]docosa-1(14),3,5,7,12,15,17,19,21-nonaene
SMILESC1=C\c2c(ccc3ccccc23)Cc2ccccc2OSN/1
InChIInChI=1S/C19H15NOS/c1-3-7-17-14(5-1)9-10-15-13-16-6-2-4-8-19(16)21-22-20-12-11-18(15)17/h1-12,20H,13H2/b12-11-
InChIKeyMMAGJCTUQPHSHX-QXMHVHEDSA-N
MW305.40 g/mol
LogP4.95
Rot. Bonds

About (12Z)-9-oxa-10-thia-11-azatetracyclo[12.8.0.03,8.015,20]docosa-1(14),3,5,7,12,15,17,19,21-nonaene

(12Z)-9-oxa-10-thia-11-azatetracyclo[12.8.0.03,8.015,20]docosa-1(14),3,5,7,12,15,17,19,21-nonaene (PubChem CID 143802601) has the molecular formula C19H15NOS and a molecular weight of 305.40 g/mol. Its IUPAC name is (12Z)-9-oxa-10-thia-11-azatetracyclo[12.8.0.03,8.015,20]docosa-1(14),3,5,7,12,15,17,19,21-nonaene.

Molecular Properties

Compound Name(12Z)-9-oxa-10-thia-11-azatetracyclo[12.8.0.03,8.015,20]docosa-1(14),3,5,7,12,15,17,19,21-nonaene
PubChem CID143802601
Molecular FormulaC19H15NOS
Molecular Weight305.40 g/mol
Exact Mass305.09
IUPAC Name(12Z)-9-oxa-10-thia-11-azatetracyclo[12.8.0.03,8.015,20]docosa-1(14),3,5,7,12,15,17,19,21-nonaene
SMILESC1=C\c2c(ccc3ccccc23)Cc2ccccc2OSN/1
InChIInChI=1S/C19H15NOS/c1-3-7-17-14(5-1)9-10-15-13-16-6-2-4-8-19(16)21-22-20-12-11-18(15)17/h1-12,20H,13H2/b12-11-
InChIKeyMMAGJCTUQPHSHX-QXMHVHEDSA-N
XLogP4.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (12Z)-9-oxa-10-thia-11-azatetracyclo[12.8.0.03,8.015,20]docosa-1(14),3,5,7,12,15,17,19,21-nonaene?
The IUPAC name of (12Z)-9-oxa-10-thia-11-azatetracyclo[12.8.0.03,8.015,20]docosa-1(14),3,5,7,12,15,17,19,21-nonaene (CID 143802601) is (12Z)-9-oxa-10-thia-11-azatetracyclo[12.8.0.03,8.015,20]docosa-1(14),3,5,7,12,15,17,19,21-nonaene.
What is the SMILES notation for (12Z)-9-oxa-10-thia-11-azatetracyclo[12.8.0.03,8.015,20]docosa-1(14),3,5,7,12,15,17,19,21-nonaene?
The canonical SMILES for (12Z)-9-oxa-10-thia-11-azatetracyclo[12.8.0.03,8.015,20]docosa-1(14),3,5,7,12,15,17,19,21-nonaene is C1=C\c2c(ccc3ccccc23)Cc2ccccc2OSN/1.
What is the InChIKey of (12Z)-9-oxa-10-thia-11-azatetracyclo[12.8.0.03,8.015,20]docosa-1(14),3,5,7,12,15,17,19,21-nonaene?
The InChIKey is MMAGJCTUQPHSHX-QXMHVHEDSA-N. The full InChI is InChI=1S/C19H15NOS/c1-3-7-17-14(5-1)9-10-15-13-16-6-2-4-8-19(16)21-22-20-12-11-18(15)17/h1-12,20H,13H2/b12-11-.
What are the key properties of (12Z)-9-oxa-10-thia-11-azatetracyclo[12.8.0.03,8.015,20]docosa-1(14),3,5,7,12,15,17,19,21-nonaene?
(12Z)-9-oxa-10-thia-11-azatetracyclo[12.8.0.03,8.015,20]docosa-1(14),3,5,7,12,15,17,19,21-nonaene has a molecular weight of 305.40 g/mol, XLogP of 4.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-9-oxa-10-thia-11-azatetracyclo[12.8.0.03,8.015,20]docosa-1(14),3,5,7,12,15,17,19,21-nonaene is sourced from PubChem (CID 143802601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).