(7S)-5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one

C17H13ClN4OS — CID 86753954

IUPAC(7S)-5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one
SMILESO=C1c2ccccc2-n2cnc(-c3nc(CCl)cs3)c2[C@@H]2CCN12
InChIInChI=1S/C17H13ClN4OS/c18-7-10-8-24-16(20-10)14-15-13-5-6-21(13)17(23)11-3-1-2-4-12(11)22(15)9-19-14/h1-4,8-9,13H,5-7H2/t13-/m0/s1
InChIKeyBVIPLYMXGBFJPM-ZDUSSCGKSA-N
MW356.84 g/mol
LogP3.64
Rot. Bonds2

About (7S)-5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one

(7S)-5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one (PubChem CID 86753954) has the molecular formula C17H13ClN4OS and a molecular weight of 356.84 g/mol. Its IUPAC name is (7S)-5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one.

Molecular Properties

Compound Name(7S)-5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one
PubChem CID86753954
Molecular FormulaC17H13ClN4OS
Molecular Weight356.84 g/mol
Exact Mass356.05
IUPAC Name(7S)-5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one
SMILESO=C1c2ccccc2-n2cnc(-c3nc(CCl)cs3)c2[C@@H]2CCN12
InChIInChI=1S/C17H13ClN4OS/c18-7-10-8-24-16(20-10)14-15-13-5-6-21(13)17(23)11-3-1-2-4-12(11)22(15)9-19-14/h1-4,8-9,13H,5-7H2/t13-/m0/s1
InChIKeyBVIPLYMXGBFJPM-ZDUSSCGKSA-N
XLogP3.64
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7S)-5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one?
The IUPAC name of (7S)-5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one (CID 86753954) is (7S)-5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one.
What is the SMILES notation for (7S)-5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one?
The canonical SMILES for (7S)-5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one is O=C1c2ccccc2-n2cnc(-c3nc(CCl)cs3)c2[C@@H]2CCN12.
What is the InChIKey of (7S)-5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one?
The InChIKey is BVIPLYMXGBFJPM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H13ClN4OS/c18-7-10-8-24-16(20-10)14-15-13-5-6-21(13)17(23)11-3-1-2-4-12(11)22(15)9-19-14/h1-4,8-9,13H,5-7H2/t13-/m0/s1.
What are the key properties of (7S)-5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one?
(7S)-5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one has a molecular weight of 356.84 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-11-one is sourced from PubChem (CID 86753954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).