CID 132523157

C24H21ClN4O4S — CID 132523157

IUPAC—
SMILESCc1ccc2c(c1)[C@@]1(NC(=S)C3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]1c1cccc(Cl)c1)C(=O)N2C
InChIInChI=1S/C24H21ClN4O4S/c1-12-8-9-16-15(10-12)24(21(32)27(16)2)17(13-6-5-7-14(25)11-13)23(18(34)26-24)19(30)28(3)22(33)29(4)20(23)31/h5-11,17H,1-4H3,(H,26,34)/t17-,24-/m0/s1
InChIKeyARIUQDDGHJTORQ-XDHUDOTRSA-N
MW496.98 g/mol
LogP2.57
Rot. Bonds1

About CID 132523157

CID 132523157 (PubChem CID 132523157) has the molecular formula C24H21ClN4O4S and a molecular weight of 496.98 g/mol.

Molecular Properties

Compound NameCID 132523157
PubChem CID132523157
Molecular FormulaC24H21ClN4O4S
Molecular Weight496.98 g/mol
Exact Mass496.10
IUPAC Name—
SMILESCc1ccc2c(c1)[C@@]1(NC(=S)C3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]1c1cccc(Cl)c1)C(=O)N2C
InChIInChI=1S/C24H21ClN4O4S/c1-12-8-9-16-15(10-12)24(21(32)27(16)2)17(13-6-5-7-14(25)11-13)23(18(34)26-24)19(30)28(3)22(33)29(4)20(23)31/h5-11,17H,1-4H3,(H,26,34)/t17-,24-/m0/s1
InChIKeyARIUQDDGHJTORQ-XDHUDOTRSA-N
XLogP2.57
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.98
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 132523157?
The IUPAC name of CID 132523157 (CID 132523157) is not available.
What is the SMILES notation for CID 132523157?
The canonical SMILES for CID 132523157 is Cc1ccc2c(c1)[C@@]1(NC(=S)C3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]1c1cccc(Cl)c1)C(=O)N2C.
What is the InChIKey of CID 132523157?
The InChIKey is ARIUQDDGHJTORQ-XDHUDOTRSA-N. The full InChI is InChI=1S/C24H21ClN4O4S/c1-12-8-9-16-15(10-12)24(21(32)27(16)2)17(13-6-5-7-14(25)11-13)23(18(34)26-24)19(30)28(3)22(33)29(4)20(23)31/h5-11,17H,1-4H3,(H,26,34)/t17-,24-/m0/s1.
What are the key properties of CID 132523157?
CID 132523157 has a molecular weight of 496.98 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 132523157 is sourced from PubChem (CID 132523157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).