CID 87991375

C22H16AsIN3OS — CID 87991375

IUPAC—
SMILESCc1ccc(NC(=O)c2ccc(I)cc2)cc1[As]c1nc(-c2cccnc2)cs1
InChIInChI=1S/C22H16AsIN3OS/c1-14-4-9-18(26-21(28)15-5-7-17(24)8-6-15)11-19(14)23-22-27-20(13-29-22)16-3-2-10-25-12-16/h2-13H,1H3,(H,26,28)
InChIKeyMUKMDWPGJVZOLV-UHFFFAOYSA-N
MW572.28 g/mol
LogP4.03
Rot. Bonds5

About CID 87991375

CID 87991375 (PubChem CID 87991375) has the molecular formula C22H16AsIN3OS and a molecular weight of 572.28 g/mol.

Molecular Properties

Compound NameCID 87991375
PubChem CID87991375
Molecular FormulaC22H16AsIN3OS
Molecular Weight572.28 g/mol
Exact Mass571.93
IUPAC Name—
SMILESCc1ccc(NC(=O)c2ccc(I)cc2)cc1[As]c1nc(-c2cccnc2)cs1
InChIInChI=1S/C22H16AsIN3OS/c1-14-4-9-18(26-21(28)15-5-7-17(24)8-6-15)11-19(14)23-22-27-20(13-29-22)16-3-2-10-25-12-16/h2-13H,1H3,(H,26,28)
InChIKeyMUKMDWPGJVZOLV-UHFFFAOYSA-N
XLogP4.03
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.28
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-propan-2-yloxybenzamide
CID 10478636
4-(hydroxymethyl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 10319726
3-fluoro-4-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 59651304
4-(1-methoxyethyl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide
CID 57473574
4-iodo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 27167049
4-acetamido-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 2463732
2,3-dimethyl-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]quinoxaline-6-carboxamide
CID 108770555
N-(3,4-dimethylphenyl)-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)propanamide
CID 110649722
4-methyl-N-(1-methylindol-6-yl)-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
CID 59662707
3-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide
CID 58398559
4-hydroxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(thiophen-2-ylcarbamoylamino)benzamide
CID 158889190
4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11385486

Frequently Asked Questions

What is the IUPAC name of CID 87991375?
The IUPAC name of CID 87991375 (CID 87991375) is not available.
What is the SMILES notation for CID 87991375?
The canonical SMILES for CID 87991375 is Cc1ccc(NC(=O)c2ccc(I)cc2)cc1[As]c1nc(-c2cccnc2)cs1.
What is the InChIKey of CID 87991375?
The InChIKey is MUKMDWPGJVZOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16AsIN3OS/c1-14-4-9-18(26-21(28)15-5-7-17(24)8-6-15)11-19(14)23-22-27-20(13-29-22)16-3-2-10-25-12-16/h2-13H,1H3,(H,26,28).
What are the key properties of CID 87991375?
CID 87991375 has a molecular weight of 572.28 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87991375 is sourced from PubChem (CID 87991375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).