CID 177134189

C18H14Cl2F4N3OS- — CID 177134189

IUPAC—
SMILESCc1cnc(C(c2cc(F)c(F)c(Cl)c2)c2cc(F)c(F)c(Cl)c2)[nH]1.[H]N=[S-](C)=O
InChIInChI=1S/C17H10Cl2F4N2.CH4NOS/c1-7-6-24-17(25-7)14(8-2-10(18)15(22)12(20)4-8)9-3-11(19)16(23)13(21)5-9;1-4(2)3/h2-6,14H,1H3,(H,24,25);2H,1H3/q;-1
InChIKeyXJVGHOHZOPSZGD-UHFFFAOYSA-N
MW467.30 g/mol
LogP6.10
Rot. Bonds3

About CID 177134189

CID 177134189 (PubChem CID 177134189) has the molecular formula C18H14Cl2F4N3OS- and a molecular weight of 467.30 g/mol.

Molecular Properties

Compound NameCID 177134189
PubChem CID177134189
Molecular FormulaC18H14Cl2F4N3OS-
Molecular Weight467.30 g/mol
Exact Mass466.02
IUPAC Name—
SMILESCc1cnc(C(c2cc(F)c(F)c(Cl)c2)c2cc(F)c(F)c(Cl)c2)[nH]1.[H]N=[S-](C)=O
InChIInChI=1S/C17H10Cl2F4N2.CH4NOS/c1-7-6-24-17(25-7)14(8-2-10(18)15(22)12(20)4-8)9-3-11(19)16(23)13(21)5-9;1-4(2)3/h2-6,14H,1H3,(H,24,25);2H,1H3/q;-1
InChIKeyXJVGHOHZOPSZGD-UHFFFAOYSA-N
XLogP6.10
TPSA69.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.30
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177134189?
The IUPAC name of CID 177134189 (CID 177134189) is not available.
What is the SMILES notation for CID 177134189?
The canonical SMILES for CID 177134189 is Cc1cnc(C(c2cc(F)c(F)c(Cl)c2)c2cc(F)c(F)c(Cl)c2)[nH]1.[H]N=[S-](C)=O.
What is the InChIKey of CID 177134189?
The InChIKey is XJVGHOHZOPSZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F4N2.CH4NOS/c1-7-6-24-17(25-7)14(8-2-10(18)15(22)12(20)4-8)9-3-11(19)16(23)13(21)5-9;1-4(2)3/h2-6,14H,1H3,(H,24,25);2H,1H3/q;-1.
What are the key properties of CID 177134189?
CID 177134189 has a molecular weight of 467.30 g/mol, XLogP of 6.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177134189 is sourced from PubChem (CID 177134189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).