2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenyl]carbamoyl]-1,3-benzothiazole

C26H25N3O5S2 — CID 90936834

IUPAC2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenyl]carbamoyl]-1,3-benzothiazole
SMILESCOC(=O)C(C(C)C)N(c1ccc(-c2ccc(NC(=O)c3nc4ccccc4s3)cc2)cc1)S(=O)O
InChIInChI=1S/C26H25N3O5S2/c1-16(2)23(26(31)34-3)29(36(32)33)20-14-10-18(11-15-20)17-8-12-19(13-9-17)27-24(30)25-28-21-6-4-5-7-22(21)35-25/h4-16,23H,1-3H3,(H,27,30)(H,32,33)
InChIKeyPEGJNABAZPYFBK-UHFFFAOYSA-N
MW523.64 g/mol
LogP5.36
Rot. Bonds8

About 2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenyl]carbamoyl]-1,3-benzothiazole

2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenyl]carbamoyl]-1,3-benzothiazole (PubChem CID 90936834) has the molecular formula C26H25N3O5S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenyl]carbamoyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenyl]carbamoyl]-1,3-benzothiazole
PubChem CID90936834
Molecular FormulaC26H25N3O5S2
Molecular Weight523.64 g/mol
Exact Mass523.12
IUPAC Name2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenyl]carbamoyl]-1,3-benzothiazole
SMILESCOC(=O)C(C(C)C)N(c1ccc(-c2ccc(NC(=O)c3nc4ccccc4s3)cc2)cc1)S(=O)O
InChIInChI=1S/C26H25N3O5S2/c1-16(2)23(26(31)34-3)29(36(32)33)20-14-10-18(11-15-20)17-8-12-19(13-9-17)27-24(30)25-28-21-6-4-5-7-22(21)35-25/h4-16,23H,1-3H3,(H,27,30)(H,32,33)
InChIKeyPEGJNABAZPYFBK-UHFFFAOYSA-N
XLogP5.36
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenyl]carbamoyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenyl]carbamoyl]-1,3-benzothiazole (CID 90936834) is 2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenyl]carbamoyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenyl]carbamoyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenyl]carbamoyl]-1,3-benzothiazole is COC(=O)C(C(C)C)N(c1ccc(-c2ccc(NC(=O)c3nc4ccccc4s3)cc2)cc1)S(=O)O.
What is the InChIKey of 2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenyl]carbamoyl]-1,3-benzothiazole?
The InChIKey is PEGJNABAZPYFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S2/c1-16(2)23(26(31)34-3)29(36(32)33)20-14-10-18(11-15-20)17-8-12-19(13-9-17)27-24(30)25-28-21-6-4-5-7-22(21)35-25/h4-16,23H,1-3H3,(H,27,30)(H,32,33).
What are the key properties of 2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenyl]carbamoyl]-1,3-benzothiazole?
2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenyl]carbamoyl]-1,3-benzothiazole has a molecular weight of 523.64 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinoamino]phenyl]phenyl]carbamoyl]-1,3-benzothiazole is sourced from PubChem (CID 90936834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).