(1S,10S)-15-chloro-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol

C15H14ClNO2S — CID 10518837

IUPAC(1S,10S)-15-chloro-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol
SMILESOc1cc2c(cc1O)[C@@H]1c3sc(Cl)cc3CN[C@H]1CC2
InChIInChI=1S/C15H14ClNO2S/c16-13-4-8-6-17-10-2-1-7-3-11(18)12(19)5-9(7)14(10)15(8)20-13/h3-5,10,14,17-19H,1-2,6H2/t10-,14-/m0/s1
InChIKeyIFZPBOWTIKDDCU-HZMBPMFUSA-N
MW307.80 g/mol
LogP3.36
Rot. Bonds

About (1S,10S)-15-chloro-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol

(1S,10S)-15-chloro-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol (PubChem CID 10518837) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is (1S,10S)-15-chloro-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol.

Molecular Properties

Compound Name(1S,10S)-15-chloro-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol
PubChem CID10518837
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name(1S,10S)-15-chloro-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol
SMILESOc1cc2c(cc1O)[C@@H]1c3sc(Cl)cc3CN[C@H]1CC2
InChIInChI=1S/C15H14ClNO2S/c16-13-4-8-6-17-10-2-1-7-3-11(18)12(19)5-9(7)14(10)15(8)20-13/h3-5,10,14,17-19H,1-2,6H2/t10-,14-/m0/s1
InChIKeyIFZPBOWTIKDDCU-HZMBPMFUSA-N
XLogP3.36
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,10S)-15-chloro-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol?
The IUPAC name of (1S,10S)-15-chloro-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol (CID 10518837) is (1S,10S)-15-chloro-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol.
What is the SMILES notation for (1S,10S)-15-chloro-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol?
The canonical SMILES for (1S,10S)-15-chloro-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol is Oc1cc2c(cc1O)[C@@H]1c3sc(Cl)cc3CN[C@H]1CC2.
What is the InChIKey of (1S,10S)-15-chloro-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol?
The InChIKey is IFZPBOWTIKDDCU-HZMBPMFUSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c16-13-4-8-6-17-10-2-1-7-3-11(18)12(19)5-9(7)14(10)15(8)20-13/h3-5,10,14,17-19H,1-2,6H2/t10-,14-/m0/s1.
What are the key properties of (1S,10S)-15-chloro-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol?
(1S,10S)-15-chloro-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol has a molecular weight of 307.80 g/mol, XLogP of 3.36, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S)-15-chloro-16-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),14-pentaene-4,5-diol is sourced from PubChem (CID 10518837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).