S-(1,3-benzothiazol-2-yl) 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbothioate

C24H20N4O3S2 — CID 5183160

IUPACS-(1,3-benzothiazol-2-yl) 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbothioate
SMILESCC12CCC(C(=O)Sc3nc4ccccc4s3)(c3nc4cc([N+](=O)[O-])ccc4nc31)C2(C)C
InChIInChI=1S/C24H20N4O3S2/c1-22(2)23(3)10-11-24(22,20(29)33-21-27-15-6-4-5-7-17(15)32-21)19-18(23)25-14-9-8-13(28(30)31)12-16(14)26-19/h4-9,12H,10-11H2,1-3H3
InChIKeyBDHCYUHHNMNZKP-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.80
Rot. Bonds3

About S-(1,3-benzothiazol-2-yl) 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbothioate

S-(1,3-benzothiazol-2-yl) 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbothioate (PubChem CID 5183160) has the molecular formula C24H20N4O3S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is S-(1,3-benzothiazol-2-yl) 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbothioate.

Molecular Properties

Compound NameS-(1,3-benzothiazol-2-yl) 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbothioate
PubChem CID5183160
Molecular FormulaC24H20N4O3S2
Molecular Weight476.58 g/mol
Exact Mass476.10
IUPAC NameS-(1,3-benzothiazol-2-yl) 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbothioate
SMILESCC12CCC(C(=O)Sc3nc4ccccc4s3)(c3nc4cc([N+](=O)[O-])ccc4nc31)C2(C)C
InChIInChI=1S/C24H20N4O3S2/c1-22(2)23(3)10-11-24(22,20(29)33-21-27-15-6-4-5-7-17(15)32-21)19-18(23)25-14-9-8-13(28(30)31)12-16(14)26-19/h4-9,12H,10-11H2,1-3H3
InChIKeyBDHCYUHHNMNZKP-UHFFFAOYSA-N
XLogP5.80
TPSA98.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(1,3-benzothiazol-2-yl) 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbothioate?
The IUPAC name of S-(1,3-benzothiazol-2-yl) 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbothioate (CID 5183160) is S-(1,3-benzothiazol-2-yl) 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbothioate.
What is the SMILES notation for S-(1,3-benzothiazol-2-yl) 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbothioate?
The canonical SMILES for S-(1,3-benzothiazol-2-yl) 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbothioate is CC12CCC(C(=O)Sc3nc4ccccc4s3)(c3nc4cc([N+](=O)[O-])ccc4nc31)C2(C)C.
What is the InChIKey of S-(1,3-benzothiazol-2-yl) 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbothioate?
The InChIKey is BDHCYUHHNMNZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S2/c1-22(2)23(3)10-11-24(22,20(29)33-21-27-15-6-4-5-7-17(15)32-21)19-18(23)25-14-9-8-13(28(30)31)12-16(14)26-19/h4-9,12H,10-11H2,1-3H3.
What are the key properties of S-(1,3-benzothiazol-2-yl) 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbothioate?
S-(1,3-benzothiazol-2-yl) 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbothioate has a molecular weight of 476.58 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,3-benzothiazol-2-yl) 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbothioate is sourced from PubChem (CID 5183160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).